4-chloro-3-(cyclopropylsulfamoyl)benzoic acid

• ChemBase ID: 249082
• Molecular Formular: C10H10ClNO4S
• Molecular Mass: 275.7087
• Monoisotopic Mass: 275.00190649
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1Cl)NC1CC1
• Canonical SMILES: OC(=O)c1ccc(c(c1)S(=O)(=O)NC1CC1)Cl
• InChI: InChI=1S/C10H10ClNO4S/c11-8-4-1-6(10(13)14)5-9(8)17(15,16)12-7-2-3-7/h1,4-5,7,12H,2-3H2,(H,13,14)
• InChIKey: BTKQESRSEHOQDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-(cyclopropylsulfamoyl)benzoic acid
• IUPAC Traditional name: 4-chloro-3-(cyclopropylsulfamoyl)benzoic acid
• Synonyms: 4-chloro-3-[(cyclopropylamino)sulfonyl]benzoic acid

Database IDs

• MDL Number: MFCD06655611
• PubChem SID: 164304992
• PubChem CID: 4962178

CALCULATED PROPERTIES

• Acid pKa: 3.7940648
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.17787033
• LogD (pH = 7.4): -1.7425561
• Log P: 1.5301448
• Molar Refractivity: 62.3848 cm^3
• Polarizability: 24.804497 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 - 224°C
• Hydrophobicity(logP): 2.015

Product Information

• Purity: 95%