2-(cyclopentanesulfonyl)acetic acid

• ChemBase ID: 258829
• Molecular Formular: C7H12O4S
• Molecular Mass: 192.23278
• Monoisotopic Mass: 192.04562986
• SMILES: S(=O)(=O)(CC(=O)O)C1CCCC1
• Canonical SMILES: OC(=O)CS(=O)(=O)C1CCCC1
• InChI: InChI=1S/C7H12O4S/c8-7(9)5-12(10,11)6-3-1-2-4-6/h6H,1-5H2,(H,8,9)
• InChIKey: GYSJLCXFVYTGOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopentanesulfonyl)acetic acid
• IUPAC Traditional name: (cyclopentanesulfonyl)acetic acid
• Synonyms: 2-(cyclopentanesulfonyl)acetic acid

Database IDs

• MDL Number: MFCD09938821
• PubChem SID: 164314739
• PubChem CID: 21501531

CALCULATED PROPERTIES

• Acid pKa: 3.545085
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6556311
• LogD (pH = 7.4): -3.068765
• Log P: 0.29265952
• Molar Refractivity: 42.6158 cm^3
• Polarizability: 17.721668 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.321

Product Information

• Purity: 95%