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

• ChemBase ID: 59719
• Molecular Formular: C15H21NO5S
• Molecular Mass: 327.39594
• Monoisotopic Mass: 327.11404378
• SMILES: S(=O)(=O)(NC[C@@H]1CC[C@@H](C(=O)O)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C15H21NO5S/c1-21-13-6-8-14(9-7-13)22(19,20)16-10-11-2-4-12(5-3-11)15(17)18/h6-9,11-12,16H,2-5,10H2,1H3,(H,17,18)/t11-,12-
• InChIKey: YFLHPSZYOOQOHT-HAQNSBGRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-(4-methoxybenzenesulfonamidomethyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1r,4r)-4-(4-methoxybenzenesulfonamidomethyl)cyclohexane-1-carboxylic acid
• Synonyms: trans-4-({[(4-Methoxyphenyl)sulfonyl]amino}-methyl)cyclohexanecarboxylic acid; (1r,4r)-4-((4-methoxyphenylsulfonamido)methyl)cyclohexanecarboxylic acid

Database IDs

• MDL Number: MFCD09855049
• PubChem SID: 162064482
• PubChem CID: 705735

CALCULATED PROPERTIES

• Acid pKa: 3.5573828
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.045860548
• LogD (pH = 7.4): -1.3754725
• Log P: 1.9823092
• Molar Refractivity: 81.5607 cm^3
• Polarizability: 32.70517 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false