2-chloro-5-[cyclohexyl(methyl)sulfamoyl]benzoic acid

• ChemBase ID: 234332
• Molecular Formular: C14H18ClNO4S
• Molecular Mass: 331.81502
• Monoisotopic Mass: 331.06450674
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)Cl)N(C1CCCCC1)C
• Canonical SMILES: OC(=O)c1cc(ccc1Cl)S(=O)(=O)N(C1CCCCC1)C
• InChI: InChI=1S/C14H18ClNO4S/c1-16(10-5-3-2-4-6-10)21(19,20)11-7-8-13(15)12(9-11)14(17)18/h7-10H,2-6H2,1H3,(H,17,18)
• InChIKey: ADUTVRHCCHVNQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-[cyclohexyl(methyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 2-chloro-5-[cyclohexyl(methyl)sulfamoyl]benzoic acid
• Synonyms: 2-chloro-5-{[cyclohexyl(methyl)amino]sulfonyl}benzoic acid

Database IDs

• MDL Number: MFCD05263668
• PubChem SID: 164290242
• PubChem CID: 2119387

CALCULATED PROPERTIES

• Acid pKa: 2.7408912
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3957311
• LogD (pH = 7.4): -0.41086826
• Log P: 3.0875268
• Molar Refractivity: 81.0845 cm^3
• Polarizability: 32.08302 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Hydrophobicity(logP): 3.433

Product Information

• Purity: 95%