1-(4-chlorobenzenesulfonyl)cyclobutane-1-carboxylic acid

• ChemBase ID: 252246
• Molecular Formular: C11H11ClO4S
• Molecular Mass: 274.72064
• Monoisotopic Mass: 274.00665751
• SMILES: S(=O)(=O)(C1(C(=O)O)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)C1(CCC1)S(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H11ClO4S/c12-8-2-4-9(5-3-8)17(15,16)11(10(13)14)6-1-7-11/h2-5H,1,6-7H2,(H,13,14)
• InChIKey: OTNJJMRXPYYIIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorobenzenesulfonyl)cyclobutane-1-carboxylic acid
• IUPAC Traditional name: 1-(4-chlorobenzenesulfonyl)cyclobutane-1-carboxylic acid
• Synonyms: 1-[(4-chlorophenyl)sulfonyl]cyclobutanecarboxylic acid

Database IDs

• MDL Number: MFCD08262833
• PubChem SID: 164308156
• PubChem CID: 9504087

CALCULATED PROPERTIES

• Acid pKa: 2.9831786
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.0125478655
• LogD (pH = 7.4): -0.98612446
• Log P: 2.4904304
• Molar Refractivity: 62.554 cm^3
• Polarizability: 25.45776 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 2.097

Product Information

• Purity: 95%