2,6-dichloro-3-sulfamoylbenzoic acid

• ChemBase ID: 272845
• Molecular Formular: C7H5Cl2NO4S
• Molecular Mass: 270.0899
• Monoisotopic Mass: 268.93163401
• SMILES: S(=O)(=O)(c1c(c(C(=O)O)c(cc1)Cl)Cl)N
• Canonical SMILES: OC(=O)c1c(Cl)ccc(c1Cl)S(=O)(=O)N
• InChI: InChI=1S/C7H5Cl2NO4S/c8-3-1-2-4(15(10,13)14)6(9)5(3)7(11)12/h1-2H,(H,11,12)(H2,10,13,14)
• InChIKey: QVWZNESUFUVSMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-3-sulfamoylbenzoic acid
• IUPAC Traditional name: 2,6-dichloro-3-sulfamoylbenzoic acid
• Synonyms: 2,6-dichloro-3-sulfamoylbenzoic acid

Database IDs

• MDL Number: MFCD09046665
• PubChem SID: 164328755
• PubChem CID: 12533531

CALCULATED PROPERTIES

• Acid pKa: 1.7864032
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8662206
• LogD (pH = 7.4): -2.1025515
• Log P: 1.4449488
• Molar Refractivity: 55.0817 cm^3
• Polarizability: 22.090445 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.508

Product Information

• Purity: 95%