4-chloro-3-(dimethylsulfamoyl)benzoic acid

• ChemBase ID: 238694
• Molecular Formular: C9H10ClNO4S
• Molecular Mass: 263.698
• Monoisotopic Mass: 263.00190649
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1Cl)N(C)C
• Canonical SMILES: Clc1ccc(cc1S(=O)(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C9H10ClNO4S/c1-11(2)16(14,15)8-5-6(9(12)13)3-4-7(8)10/h3-5H,1-2H3,(H,12,13)
• InChIKey: YMPQIPORTHDIJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 59210-61-6
• MDL Number: MFCD02675789
• PubChem SID: 164294604
• PubChem CID: 853079

CALCULATED PROPERTIES

• Acid pKa: 3.7934866
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.42023054
• LogD (pH = 7.4): -1.9771054
• Log P: 1.2882563
• Molar Refractivity: 60.0703 cm^3
• Polarizability: 23.68928 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 1.702

Product Information

• Purity: 95%