ChemFOnt: Showing chemical card for Perfluorooctane sulfonamidoacetic acid (CFc000235851)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:07:53 UTC

Chemfont ID

CFc000235851

Molecule Identification

Common Name

Perfluorooctane sulfonamidoacetic acid

Definition

perfluorooctane sulfonamidoacetic acid belongs to the class of organic compounds known as perfluorooctane sulfonic acid and derivatives. These are organic compounds containing an octyl chain attached to the sulfur of a sulfonic acid (or a derivative thereof), where all hydrogens of the octyl chain are replaced by fluorine atoms. Based on a literature review a significant number of articles have been published on perfluorooctane sulfonamidoacetic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Perfluorooctane sulfonamidoacetate	Generator
Perfluorooctane sulphonamidoacetate	Generator
Perfluorooctane sulphonamidoacetic acid	Generator

Chemical Formula

C₁₀H₄F₁₇NO₄S

Average Molecular Weight

557.18

Monoisotopic Molecular Weight

556.958957558

IUPAC Name

2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctanesulfonamido)acetic acid

Traditional Name

(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctanesulfonamido)acetic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

InChI Identifier

InChI=1S/C10H4F17NO4S/c11-3(12,5(15,16)7(19,20)9(23,24)25)4(13,14)6(17,18)8(21,22)10(26,27)33(31,32)28-1-2(29)30/h28H,1H2,(H,29,30)

InChI Key

AYLOUUCBACYHAB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as perfluorooctane sulfonic acid and derivatives. These are organic compounds containing an octyl chain attached to the sulfur of a sulfonic acid (or a derivative thereof), where all hydrogens of the octyl chain are replaced by fluorine atoms.

Kingdom

Organic compounds

Super Class

Organohalogen compounds

Class

Alkyl halides

Sub Class

Alkyl fluorides

Direct Parent

Perfluorooctane sulfonic acid and derivatives

Alternative Parents

Substituents

Perfluorooctane sulfonic acid or derivatives
Perfluoroalkane sulfonamidoacetal
Alpha-amino acid or derivatives
Organic sulfonic acid amide
Organosulfonic acid amide
Aminosulfonyl compound
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxide
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organofluoride
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Carbonyl group
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

organofluorine compound (CHEBI:83505 )
monocarboxylic acid (CHEBI:83505 )
sulfonamide (CHEBI:83505 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.053 g/L	ALOGPS
logP	4.61	ALOGPS
logP	4.56	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	0.98	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.47 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	63.5 m³·mol⁻¹	ChemAxon
Polarizability	28.3 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0256327

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8682412

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

83505

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Perfluorooctane sulfonamidoacetic acid (CFc000235851)

MOL for CFc000235851 (Perfluorooctane sulfonamidoacetic acid)

3D MOL for CFc000235851 (Perfluorooctane sulfonamidoacetic acid)

3D SDF for CFc000235851 (Perfluorooctane sulfonamidoacetic acid)

3D-SDF for CFc000235851 (Perfluorooctane sulfonamidoacetic acid)

PDB for CFc000235851 (Perfluorooctane sulfonamidoacetic acid)

3D PDB for CFc000235851 (Perfluorooctane sulfonamidoacetic acid)

SMILES for CFc000235851 (Perfluorooctane sulfonamidoacetic acid)

INCHI for CFc000235851 (Perfluorooctane sulfonamidoacetic acid)

Structure for CFc000235851 (Perfluorooctane sulfonamidoacetic acid)

3D Structure for CFc000235851 (Perfluorooctane sulfonamidoacetic acid)