2,4-dichloro-5-(dimethylsulfamoyl)benzoic acid

• ChemBase ID: 76831
• Molecular Formular: C9H9Cl2NO4S
• Molecular Mass: 298.14306
• Monoisotopic Mass: 296.96293413
• SMILES: S(=O)(=O)(c1cc(c(cc1Cl)Cl)C(=O)O)N(C)C
• Canonical SMILES: Clc1cc(Cl)c(cc1S(=O)(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C9H9Cl2NO4S/c1-12(2)17(15,16)8-3-5(9(13)14)6(10)4-7(8)11/h3-4H,1-2H3,(H,13,14)
• InChIKey: BWISMTLOBZXEIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-5-(dimethylsulfamoyl)benzoic acid
• IUPAC Traditional name: 2,4-dichloro-5-(dimethylsulfamoyl)benzoic acid
• Synonyms: 2,4-dichloro-5-(dimethylsulfamoyl)benzoic acid; 2,4-Dichloro-5-[(dimethylamino)sulphonyl]benzoic acid; 2,4-Dichloro-5-(N,N-dimethylsulphamoyl)benzoic acid

Database IDs

• MDL Number: MFCD02766478
• PubChem SID: 162041733
• PubChem CID: 886433

CALCULATED PROPERTIES

• Acid pKa: 2.7990813
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.749386
• LogD (pH = 7.4): -1.6018158
• Log P: 1.892301
• Molar Refractivity: 64.8751 cm^3
• Polarizability: 25.685371 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.827

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%