1-(4-chlorobenzenesulfonamido)cyclohexane-1-carboxylic acid

• ChemBase ID: 113893
• Molecular Formular: C13H16ClNO4S
• Molecular Mass: 317.78844
• Monoisotopic Mass: 317.04885668
• SMILES: S(=O)(=O)(NC1(C(=O)O)CCCCC1)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)C1(CCCCC1)NS(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C13H16ClNO4S/c14-10-4-6-11(7-5-10)20(18,19)15-13(12(16)17)8-2-1-3-9-13/h4-7,15H,1-3,8-9H2,(H,16,17)
• InChIKey: PCSNDUHMIZCBDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorobenzenesulfonamido)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-(4-chlorobenzenesulfonamido)cyclohexane-1-carboxylic acid
• Synonyms: 1-{[(4-Chlorophenyl)sulfonyl]amino}cyclohexanecarboxylic acid; 1-(4-Chloro-benzenesulfonylamino)-cyclohexanecarboxylic acid

Database IDs

• MDL Number: MFCD02081088
• PubChem SID: 162098900
• PubChem CID: 875007

CALCULATED PROPERTIES

• Acid pKa: 3.127478
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5672595
• LogD (pH = 7.4): -0.5472893
• Log P: 2.9123983
• Molar Refractivity: 75.056 cm^3
• Polarizability: 30.265377 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.143
• Hydrophobicity(logP): 3.635

Product Information

• Purity: 95%; 95+%