3-(cyclopentanesulfonyl)propanoic acid

• ChemBase ID: 258903
• Molecular Formular: C8H14O4S
• Molecular Mass: 206.25936
• Monoisotopic Mass: 206.06127993
• SMILES: S(=O)(=O)(CCC(=O)O)C1CCCC1
• Canonical SMILES: OC(=O)CCS(=O)(=O)C1CCCC1
• InChI: InChI=1S/C8H14O4S/c9-8(10)5-6-13(11,12)7-3-1-2-4-7/h7H,1-6H2,(H,9,10)
• InChIKey: XBQHBAXTFGGWBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclopentanesulfonyl)propanoic acid
• IUPAC Traditional name: 3-(cyclopentanesulfonyl)propanoic acid
• Synonyms: 3-(cyclopentanesulfonyl)propanoic acid

Database IDs

• MDL Number: MFCD09951481
• PubChem SID: 164314813
• PubChem CID: 24711582

CALCULATED PROPERTIES

• Acid pKa: 3.9236467
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3576175
• LogD (pH = 7.4): -2.9759202
• Log P: 0.22529382
• Molar Refractivity: 47.4812 cm^3
• Polarizability: 19.538633 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 0.178

Product Information

• Purity: 95%