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

• ChemBase ID: 251847
• Molecular Formular: C12H13BrO4S
• Molecular Mass: 333.19822
• Monoisotopic Mass: 331.9717919
• SMILES: S(=O)(=O)(C1(C(=O)O)CCCC1)c1ccc(cc1)Br
• Canonical SMILES: OC(=O)C1(CCCC1)S(=O)(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C12H13BrO4S/c13-9-3-5-10(6-4-9)18(16,17)12(11(14)15)7-1-2-8-12/h3-6H,1-2,7-8H2,(H,14,15)
• InChIKey: WYBTVYZKUNBNBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07838338
• PubChem SID: 164307757
• PubChem CID: 7131932

CALCULATED PROPERTIES

• Acid pKa: 2.5948076
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.28653157
• LogD (pH = 7.4): -0.40733913
• Log P: 3.099707
• Molar Refractivity: 69.973 cm^3
• Polarizability: 28.267748 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 2.806

Product Information

• Purity: 95%