2,6-dichloro-3-(methylsulfamoyl)benzoic acid

• ChemBase ID: 275037
• Molecular Formular: C8H7Cl2NO4S
• Molecular Mass: 284.11648
• Monoisotopic Mass: 282.94728407
• SMILES: S(=O)(=O)(c1c(c(C(=O)O)c(cc1)Cl)Cl)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(c(c1Cl)C(=O)O)Cl
• InChI: InChI=1S/C8H7Cl2NO4S/c1-11-16(14,15)5-3-2-4(9)6(7(5)10)8(12)13/h2-3,11H,1H3,(H,12,13)
• InChIKey: XXVVPZSSECZKLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-3-(methylsulfamoyl)benzoic acid
• IUPAC Traditional name: 2,6-dichloro-3-(methylsulfamoyl)benzoic acid
• Synonyms: 2,6-dichloro-3-(methylsulfamoyl)benzoic acid

Database IDs

• MDL Number: MFCD11117976
• PubChem SID: 164330947
• PubChem CID: 29039908

CALCULATED PROPERTIES

• Acid pKa: 1.785748
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6428303
• LogD (pH = 7.4): -1.8809601
• Log P: 1.6686249
• Molar Refractivity: 59.9784 cm^3
• Polarizability: 23.892115 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 1.215

Product Information

• Purity: 95%