(1r,4r)-4-(benzenesulfonamidomethyl)cyclohexane-1-carboxylic acid

• ChemBase ID: 59551
• Molecular Formular: C14H19NO4S
• Molecular Mass: 297.36996
• Monoisotopic Mass: 297.10347909
• SMILES: S(=O)(=O)(NC[C@H]1CC[C@H](C(=O)O)CC1)c1ccccc1
• Canonical SMILES: OC(=O)[C@@H]1CC[C@H](CC1)CNS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C14H19NO4S/c16-14(17)12-8-6-11(7-9-12)10-15-20(18,19)13-4-2-1-3-5-13/h1-5,11-12,15H,6-10H2,(H,16,17)/t11-,12-
• InChIKey: ZWXLDFJXRQHOEM-HAQNSBGRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-(benzenesulfonamidomethyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1r,4r)-4-(benzenesulfonamidomethyl)cyclohexane-1-carboxylic acid
• Synonyms: trans-4-{[(Phenylsulfonyl)amino]-methyl}cyclohexanecarboxylic acid

Database IDs

• MDL Number: MFCD09881012
• PubChem SID: 162064314
• PubChem CID: 705737

CALCULATED PROPERTIES

• Acid pKa: 3.570355
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2160292
• LogD (pH = 7.4): -1.2138073
• Log P: 2.1399803
• Molar Refractivity: 75.0975 cm^3
• Polarizability: 30.160387 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false