2,3-dichloro-5-sulfamoylbenzoic acid

• ChemBase ID: 275114
• Molecular Formular: C7H5Cl2NO4S
• Molecular Mass: 270.0899
• Monoisotopic Mass: 268.93163401
• SMILES: S(=O)(=O)(c1cc(c(c(c1)Cl)Cl)C(=O)O)N
• Canonical SMILES: OC(=O)c1cc(cc(c1Cl)Cl)S(=O)(=O)N
• InChI: InChI=1S/C7H5Cl2NO4S/c8-5-2-3(15(10,13)14)1-4(6(5)9)7(11)12/h1-2H,(H,11,12)(H2,10,13,14)
• InChIKey: LTFKNFZNUVHONC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichloro-5-sulfamoylbenzoic acid
• IUPAC Traditional name: 2,3-dichloro-5-sulfamoylbenzoic acid
• Synonyms: 2,3-dichloro-5-sulfamoylbenzoic acid

Database IDs

• MDL Number: MFCD09806702
• PubChem SID: 164331024
• PubChem CID: 18071335

CALCULATED PROPERTIES

• Acid pKa: 2.5898318
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3723325
• LogD (pH = 7.4): -2.0707703
• Log P: 1.4449488
• Molar Refractivity: 55.0817 cm^3
• Polarizability: 22.074972 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 237 - 239°C
• Hydrophobicity(logP): 1.288

Product Information

• Purity: 95%