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

• ChemBase ID: 240768
• Molecular Formular: C11H14ClNO4S
• Molecular Mass: 291.75116
• Monoisotopic Mass: 291.03320661
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)Cl)N(C(C)C)C
• Canonical SMILES: CC(N(S(=O)(=O)c1ccc(c(c1)C(=O)O)Cl)C)C
• InChI: InChI=1S/C11H14ClNO4S/c1-7(2)13(3)18(16,17)8-4-5-10(12)9(6-8)11(14)15/h4-7H,1-3H3,(H,14,15)
• InChIKey: PBMZQGCWEFDASK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 92316-53-5
• MDL Number: MFCD06363748
• PubChem SID: 164296678
• PubChem CID: 2555978

CALCULATED PROPERTIES

• Acid pKa: 2.7409003
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.63014877
• LogD (pH = 7.4): -1.4367552
• Log P: 2.0616393
• Molar Refractivity: 69.2377 cm^3
• Polarizability: 27.31897 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 2.24

Product Information

• Purity: 95%