2-(2,1,3-benzothiadiazole-4-sulfonamido)benzoic acid

• ChemBase ID: 12862
• Molecular Formular: C13H9N3O4S2
• Molecular Mass: 335.35826
• Monoisotopic Mass: 335.00344778
• SMILES: c12c(nsn1)c(ccc2)S(=O)(=O)Nc1c(cccc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccccc1NS(=O)(=O)c1cccc2c1nsn2
• InChI: InChI=1S/C13H9N3O4S2/c17-13(18)8-4-1-2-5-9(8)16-22(19,20)11-7-3-6-10-12(11)15-21-14-10/h1-7,16H,(H,17,18)
• InChIKey: VUAJTZUMXHXMEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,1,3-benzothiadiazole-4-sulfonamido)benzoic acid
• IUPAC Traditional name: 2-(2,1,3-benzothiadiazole-4-sulfonamido)benzoic acid
• Synonyms: 2-(benzo[c][1,2,5]thiadiazole-4-sulfonamido)benzoic acid; 2-(Benzo[1,2,5]thiadiazole-4-sulfonylamino)-benzoic acid

Database IDs

• MDL Number: MFCD02230838
• PubChem SID: 160976169
• PubChem CID: 672599

CALCULATED PROPERTIES

• Acid pKa: 4.0301523
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.76494926
• LogD (pH = 7.4): -1.2940512
• Log P: 2.262123
• Molar Refractivity: 80.6288 cm^3
• Polarizability: 32.081078 Å^3
• Polar Surface Area: 109.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false