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

• ChemBase ID: 122572
• Molecular Formular: C14H18FNO4S
• Molecular Mass: 315.3604232
• Monoisotopic Mass: 315.09405728
• SMILES: S(=O)(=O)(NC[C@@H]1CC[C@@H](C(=O)O)CC1)c1ccc(cc1)F
• Canonical SMILES: OC(=O)[C@@H]1CC[C@H](CC1)CNS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C14H18FNO4S/c15-12-5-7-13(8-6-12)21(19,20)16-9-10-1-3-11(4-2-10)14(17)18/h5-8,10-11,16H,1-4,9H2,(H,17,18)/t10-,11-
• InChIKey: AISZJTPLQRGKDX-XYPYZODXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-(4-fluorobenzenesulfonamidomethyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1r,4r)-4-(4-fluorobenzenesulfonamidomethyl)cyclohexane-1-carboxylic acid
• Synonyms: (1r,4r)-4-((4-fluorophenylsulfonamido)methyl)cyclohexanecarboxylic acid

Database IDs

• PubChem SID: 162216925
• PubChem CID: 705733

CALCULATED PROPERTIES

• Acid pKa: 3.5275984
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.31753507
• LogD (pH = 7.4): -1.0859551
• Log P: 2.2826824
• Molar Refractivity: 75.3139 cm^3
• Polarizability: 29.910135 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true