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

• ChemBase ID: 12870
• Molecular Formular: C9H9N3O4S2
• Molecular Mass: 287.31546
• Monoisotopic Mass: 287.00344778
• SMILES: c12c(nsn1)c(ccc2)S(=O)(=O)NC(C(=O)O)C
• Canonical SMILES: CC(C(=O)O)NS(=O)(=O)c1cccc2c1nsn2
• InChI: InChI=1S/C9H9N3O4S2/c1-5(9(13)14)12-18(15,16)7-4-2-3-6-8(7)11-17-10-6/h2-5,12H,1H3,(H,13,14)
• InChIKey: FIGWKCMUEACGHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,1,3-benzothiadiazole-4-sulfonamido)propanoic acid
• IUPAC Traditional name: 2-(2,1,3-benzothiadiazole-4-sulfonamido)propanoic acid
• Synonyms: 2-(Benzo[1,2,5]thiadiazole-4-sulfonylamino)-propionic acid

Database IDs

• MDL Number: MFCD02231965
• PubChem SID: 160976177
• PubChem CID: 2901261

CALCULATED PROPERTIES

• Acid pKa: 2.931312
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5315478
• LogD (pH = 7.4): -2.4980483
• Log P: 0.9933292
• Molar Refractivity: 64.1735 cm^3
• Polarizability: 26.278034 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