4-[cyclohexyl(methyl)sulfamoyl]benzoic acid

• ChemBase ID: 250072
• Molecular Formular: C14H19NO4S
• Molecular Mass: 297.36996
• Monoisotopic Mass: 297.10347909
• SMILES: S(=O)(=O)(N(C1CCCCC1)C)c1ccc(C(=O)O)cc1
• Canonical SMILES: CN(S(=O)(=O)c1ccc(cc1)C(=O)O)C1CCCCC1
• InChI: InChI=1S/C14H19NO4S/c1-15(12-5-3-2-4-6-12)20(18,19)13-9-7-11(8-10-13)14(16)17/h7-10,12H,2-6H2,1H3,(H,16,17)
• InChIKey: YDLBZBGMPDONSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[cyclohexyl(methyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 4-[cyclohexyl(methyl)sulfamoyl]benzoic acid
• Synonyms: 4-{[cyclohexyl(methyl)amino]sulfonyl}benzoic acid

Database IDs

• MDL Number: MFCD03116971
• PubChem SID: 164305982
• PubChem CID: 646719

CALCULATED PROPERTIES

• Acid pKa: 3.5343468
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5248517
• LogD (pH = 7.4): -0.8813586
• Log P: 2.4834821
• Molar Refractivity: 76.2797 cm^3
• Polarizability: 30.132303 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): 3.286

Product Information

• Purity: 95%