ChemFOnt: Showing chemical card for 1-Heptanesulfonic acid (CFc000223422)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:45:03 UTC

Chemfont ID

CFc000223422

Molecule Identification

Common Name

1-Heptanesulfonic acid

Definition

1-Heptanesulfonic acid, also known as 1-heptanesulphonate, belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom). Based on a literature review very few articles have been published on 1-Heptanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Heptanesulfonate	Generator
1-Heptanesulphonate	Generator
1-Heptanesulphonic acid	Generator
Sodium 1-heptanesulfonate	MeSH

Chemical Formula

C₇H₁₆O₃S

Average Molecular Weight

180.26

Monoisotopic Molecular Weight

180.082015549

IUPAC Name

heptane-1-sulfonic acid

Traditional Name

heptane-1-sulfonic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCS(O)(=O)=O

InChI Identifier

InChI=1S/C7H16O3S/c1-2-3-4-5-6-7-11(8,9)10/h2-7H2,1H3,(H,8,9,10)

InChI Key

AKRQHOWXVSDJEF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfonic acids and derivatives

Sub Class

Organosulfonic acids and derivatives

Direct Parent

Organosulfonic acids

Alternative Parents

Substituents

Alkanesulfonic acid
Sulfonyl
Organosulfonic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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	1.78 g/L	ALOGPS
logP	0.65	ALOGPS
logP	1.85	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	-0.51	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	44.33 m³·mol⁻¹	ChemAxon
Polarizability	19.67 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0243886

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

81083

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

89829

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1-Heptanesulfonic acid (CFc000223422)

MOL for CFc000223422 (1-Heptanesulfonic acid)

3D MOL for CFc000223422 (1-Heptanesulfonic acid)

3D SDF for CFc000223422 (1-Heptanesulfonic acid)

3D-SDF for CFc000223422 (1-Heptanesulfonic acid)

PDB for CFc000223422 (1-Heptanesulfonic acid)

3D PDB for CFc000223422 (1-Heptanesulfonic acid)

SMILES for CFc000223422 (1-Heptanesulfonic acid)

INCHI for CFc000223422 (1-Heptanesulfonic acid)

Structure for CFc000223422 (1-Heptanesulfonic acid)

3D Structure for CFc000223422 (1-Heptanesulfonic acid)