ChemFOnt: Showing chemical card for 3-Cyclohexyl-1-propylsulfonic acid (CFc000223936)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:46:00 UTC

Chemfont ID

CFc000223936

Molecule Identification

Common Name

3-Cyclohexyl-1-propylsulfonic acid

Definition

3-(cyclohexylamino)propanesulfonic acid belongs to the class of organic compounds known as cyclohexylamines. These are organic compounds containing a cyclohexylamine moiety, which consist of a cyclohexane ring attached to an amine group. Based on a literature review a significant number of articles have been published on 3-(cyclohexylamino)propanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(Cyclohexylamino)propanesulfonate	Generator
3-(Cyclohexylamino)propanesulphonate	Generator
3-(Cyclohexylamino)propanesulphonic acid	Generator
CAPS acid	MeSH
3-(cyclohexylamino)-1-Propanesulfonic acid	MeSH
3-Cyclohexyl-1-propylsulfonate	Generator
3-Cyclohexyl-1-propylsulphonate	Generator
3-Cyclohexyl-1-propylsulphonic acid	Generator
3-(Cyclohexylamino)propane-1-sulfonate	Generator
3-(Cyclohexylamino)propane-1-sulphonate	Generator
3-(Cyclohexylamino)propane-1-sulphonic acid	Generator

Chemical Formula

C₉H₁₉NO₃S

Average Molecular Weight

221.317

Monoisotopic Molecular Weight

221.108564169

IUPAC Name

3-(cyclohexylamino)propane-1-sulfonic acid

Traditional Name

caps (buffer)

CAS Registry Number

Not Available

SMILES

OS(=O)(=O)CCCNC1CCCCC1

InChI Identifier

InChI=1S/C9H19NO3S/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h9-10H,1-8H2,(H,11,12,13)

InChI Key

PJWWRFATQTVXHA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclohexylamines. These are organic compounds containing a cyclohexylamine moiety, which consist of a cyclohexane ring attached to an amine group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Cyclohexylamines

Direct Parent

Cyclohexylamines

Alternative Parents

Substituents

Cyclohexylamine
Alkanesulfonic acid
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Secondary amine
Secondary aliphatic amine
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Amine
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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	1.51 g/L	ALOGPS
logP	-0.84	ALOGPS
logP	-0.53	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	-0.53	ChemAxon
pKa (Strongest Basic)	10.45	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.4 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	55.26 m³·mol⁻¹	ChemAxon
Polarizability	24.01 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0244400

DrugBank ID

DB02219

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

63979

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

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-Cyclohexyl-1-propylsulfonic acid (CFc000223936)

MOL for CFc000223936 (3-Cyclohexyl-1-propylsulfonic acid)

3D MOL for CFc000223936 (3-Cyclohexyl-1-propylsulfonic acid)

3D SDF for CFc000223936 (3-Cyclohexyl-1-propylsulfonic acid)

3D-SDF for CFc000223936 (3-Cyclohexyl-1-propylsulfonic acid)

PDB for CFc000223936 (3-Cyclohexyl-1-propylsulfonic acid)

3D PDB for CFc000223936 (3-Cyclohexyl-1-propylsulfonic acid)

SMILES for CFc000223936 (3-Cyclohexyl-1-propylsulfonic acid)

INCHI for CFc000223936 (3-Cyclohexyl-1-propylsulfonic acid)

Structure for CFc000223936 (3-Cyclohexyl-1-propylsulfonic acid)

3D Structure for CFc000223936 (3-Cyclohexyl-1-propylsulfonic acid)