2-chloro-5-(dimethylsulfamoyl)benzoic acid

• ChemBase ID: 122333
• Molecular Formular: C9H10ClNO4S
• Molecular Mass: 263.698
• Monoisotopic Mass: 263.00190649
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)Cl)N(C)C
• Canonical SMILES: OC(=O)c1cc(ccc1Cl)S(=O)(=O)N(C)C
• InChI: InChI=1S/C9H10ClNO4S/c1-11(2)16(14,15)6-3-4-8(10)7(5-6)9(12)13/h3-5H,1-2H3,(H,12,13)
• InChIKey: GHZFXVLKFOAKRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(dimethylsulfamoyl)benzoic acid
• IUPAC Traditional name: 2-chloro-5-(dimethylsulfamoyl)benzoic acid
• Synonyms: 2-chloro-5-(N,N-dimethylsulfamoyl)benzoic acid; 2-Chloro-5-dimethylsulfamoyl-benzoic acid

Database IDs

• CAS Number: 37088-27-0
• MDL Number: MFCD00129815
• PubChem SID: 162216686
• PubChem CID: 2324784

CALCULATED PROPERTIES

• Acid pKa: 2.7410762
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4033816
• LogD (pH = 7.4): -2.210126
• Log P: 1.2882563
• Molar Refractivity: 60.0703 cm^3
• Polarizability: 23.682112 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 1.402

Product Information

• Purity: 95%