6-sulfohexanoic acid

C6H12O5S — CID 13338203

IUPAC6-sulfohexanoic acid
SMILESO=C(O)CCCCCS(=O)(=O)O
InChIInChI=1S/C6H12O5S/c7-6(8)4-2-1-3-5-12(9,10)11/h1-5H2,(H,7,8)(H,9,10,11)
InChIKeyJWVXWBROPYMIGF-UHFFFAOYSA-N
MW196.22 g/mol
LogP0.52
Rot. Bonds6

About 6-sulfohexanoic acid

6-sulfohexanoic acid (PubChem CID 13338203) has the molecular formula C6H12O5S and a molecular weight of 196.22 g/mol. Its IUPAC name is 6-sulfohexanoic acid.

Molecular Properties

Compound Name6-sulfohexanoic acid
PubChem CID13338203
Molecular FormulaC6H12O5S
Molecular Weight196.22 g/mol
Exact Mass196.04
IUPAC Name6-sulfohexanoic acid
SMILESO=C(O)CCCCCS(=O)(=O)O
InChIInChI=1S/C6H12O5S/c7-6(8)4-2-1-3-5-12(9,10)11/h1-5H2,(H,7,8)(H,9,10,11)
InChIKeyJWVXWBROPYMIGF-UHFFFAOYSA-N
XLogP0.52
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 6-sulfohexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-sulfohexanoic acid?
The IUPAC name of 6-sulfohexanoic acid (CID 13338203) is 6-sulfohexanoic acid.
What is the SMILES notation for 6-sulfohexanoic acid?
The canonical SMILES for 6-sulfohexanoic acid is O=C(O)CCCCCS(=O)(=O)O.
What is the InChIKey of 6-sulfohexanoic acid?
The InChIKey is JWVXWBROPYMIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O5S/c7-6(8)4-2-1-3-5-12(9,10)11/h1-5H2,(H,7,8)(H,9,10,11).
What are the key properties of 6-sulfohexanoic acid?
6-sulfohexanoic acid has a molecular weight of 196.22 g/mol, XLogP of 0.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-sulfohexanoic acid is sourced from PubChem (CID 13338203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).