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

• ChemBase ID: 237309
• Molecular Formular: C10H12ClNO4S
• Molecular Mass: 277.72458
• Monoisotopic Mass: 277.01755655
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)Cl)NC(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1ccc(c(c1)C(=O)O)Cl)C
• InChI: InChI=1S/C10H12ClNO4S/c1-6(2)12-17(15,16)7-3-4-9(11)8(5-7)10(13)14/h3-6,12H,1-2H3,(H,13,14)
• InChIKey: SEYHVXLJZBTBCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-[(propan-2-yl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 2-chloro-5-(isopropylsulfamoyl)benzoic acid
• Synonyms: 2-chloro-5-[(isopropylamino)sulfonyl]benzoic acid

Database IDs

• CAS Number: 74138-28-6
• MDL Number: MFCD05988614
• PubChem SID: 164293219
• PubChem CID: 977914

CALCULATED PROPERTIES

• Acid pKa: 2.7416782
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8531852
• LogD (pH = 7.4): -1.6625452
• Log P: 1.8379632
• Molar Refractivity: 64.341 cm^3
• Polarizability: 25.499035 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 2.199

Product Information

• Purity: 95%