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

• ChemBase ID: 120410
• Molecular Formular: C13H9N3O4S2
• Molecular Mass: 335.35826
• Monoisotopic Mass: 335.00344778
• SMILES: S(=O)(=O)(c1c2nsnc2ccc1)Nc1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)NS(=O)(=O)c1cccc2c1nsn2
• InChI: InChI=1S/C13H9N3O4S2/c17-13(18)8-3-1-4-9(7-8)16-22(19,20)11-6-2-5-10-12(11)15-21-14-10/h1-7,16H,(H,17,18)
• InChIKey: RAXRAURQKQCJIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162214763
• PubChem CID: 702613

CALCULATED PROPERTIES

• Acid pKa: 3.9649165
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.69802785
• LogD (pH = 7.4): -1.4671164
• Log P: 2.262123
• Molar Refractivity: 80.6288 cm^3
• Polarizability: 32.07944 Å^3
• Polar Surface Area: 109.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true