1-(4-methylbenzenesulfonyl)cyclopentane-1-carboxylic acid

• ChemBase ID: 279979
• Molecular Formular: C13H16O4S
• Molecular Mass: 268.32874
• Monoisotopic Mass: 268.07692999
• SMILES: S(=O)(=O)(C1(C(=O)O)CCCC1)c1ccc(cc1)C
• Canonical SMILES: OC(=O)C1(CCCC1)S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C13H16O4S/c1-10-4-6-11(7-5-10)18(16,17)13(12(14)15)8-2-3-9-13/h4-7H,2-3,8-9H2,1H3,(H,14,15)
• InChIKey: FBXBJKJVRNXBNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylbenzenesulfonyl)cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-(4-methylbenzenesulfonyl)cyclopentane-1-carboxylic acid
• Synonyms: 1-[(4-methylphenyl)sulfonyl]cyclopentanecarboxylic acid

Database IDs

• MDL Number: MFCD02060320
• PubChem SID: 164335889
• PubChem CID: 3395218

CALCULATED PROPERTIES

• Acid pKa: 3.3797352
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7374365
• LogD (pH = 7.4): -0.56357336
• Log P: 2.8443756
• Molar Refractivity: 67.3914 cm^3
• Polarizability: 27.100624 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 2.316

Product Information

• Purity: 95%