3-[cyclohexyl(methyl)sulfamoyl]benzoic acid

• ChemBase ID: 232335
• Molecular Formular: C14H19NO4S
• Molecular Mass: 297.36996
• Monoisotopic Mass: 297.10347909
• SMILES: S(=O)(=O)(N(C1CCCCC1)C)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)S(=O)(=O)N(C1CCCCC1)C
• InChI: InChI=1S/C14H19NO4S/c1-15(12-7-3-2-4-8-12)20(18,19)13-9-5-6-11(10-13)14(16)17/h5-6,9-10,12H,2-4,7-8H2,1H3,(H,16,17)
• InChIKey: BQLSFKJFZAEIQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[cyclohexyl(methyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-[cyclohexyl(methyl)sulfamoyl]benzoic acid
• Synonyms: 3-(Cyclohexyl-methyl-sulfamoyl)-benzoic acid

Database IDs

• MDL Number: MFCD04605907
• PubChem SID: 164288245
• PubChem CID: 2467370

CALCULATED PROPERTIES

• Acid pKa: 3.7444475
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.72761923
• LogD (pH = 7.4): -0.80353427
• Log P: 2.4834821
• Molar Refractivity: 76.2797 cm^3
• Polarizability: 30.131695 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 3.286

Product Information

• Purity: 95%