2-[1-(4-chlorobenzenesulfonamidomethyl)cyclohexyl]acetic acid

• ChemBase ID: 59937
• Molecular Formular: C15H20ClNO4S
• Molecular Mass: 345.8416
• Monoisotopic Mass: 345.08015681
• SMILES: S(=O)(=O)(NCC1(CC(=O)O)CCCCC1)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)CC1(CCCCC1)CNS(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C15H20ClNO4S/c16-12-4-6-13(7-5-12)22(20,21)17-11-15(10-14(18)19)8-2-1-3-9-15/h4-7,17H,1-3,8-11H2,(H,18,19)
• InChIKey: PVRBTYSULFFZLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(4-chlorobenzenesulfonamidomethyl)cyclohexyl]acetic acid
• IUPAC Traditional name: [1-(4-chlorobenzenesulfonamidomethyl)cyclohexyl]acetic acid
• Synonyms: [1-({[(4-Chlorophenyl)sulfonyl]amino}methyl)-cyclohexyl]acetic acid; 2-(1-((4-chlorophenylsulfonamido)methyl)cyclohexyl)acetic acid

Database IDs

• MDL Number: MFCD09749776
• PubChem SID: 162064700
• PubChem CID: 16394957

CALCULATED PROPERTIES

• Acid pKa: 3.727947
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2517748
• LogD (pH = 7.4): -0.2726438
• Log P: 3.0236084
• Molar Refractivity: 84.3269 cm^3
• Polarizability: 33.917755 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false