1-methanesulfonylcyclopentane-1-carboxylic acid

• ChemBase ID: 266279
• Molecular Formular: C7H12O4S
• Molecular Mass: 192.23278
• Monoisotopic Mass: 192.04562986
• SMILES: S(=O)(=O)(C1(C(=O)O)CCCC1)C
• Canonical SMILES: OC(=O)C1(CCCC1)S(=O)(=O)C
• InChI: InChI=1S/C7H12O4S/c1-12(10,11)7(6(8)9)4-2-3-5-7/h2-5H2,1H3,(H,8,9)
• InChIKey: IFMFSZSZOPWEIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonylcyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-methanesulfonylcyclopentane-1-carboxylic acid
• Synonyms: 1-methanesulfonylcyclopentane-1-carboxylic acid

Database IDs

• MDL Number: MFCD16040005
• PubChem SID: 164322189
• PubChem CID: 47002648

CALCULATED PROPERTIES

• Acid pKa: 3.4467845
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8263441
• LogD (pH = 7.4): -3.1741784
• Log P: 0.21642824
• Molar Refractivity: 42.8216 cm^3
• Polarizability: 17.721668 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 0.221

Product Information

• Purity: 95%