2-(2λ4,1,3-benzothiadiazole-4-sulfonamido)propanoic acid

• ChemBase ID: 228692
• Molecular Formular: C9H9N3O4S2
• Molecular Mass: 287.31546
• Monoisotopic Mass: 287.00344778
• SMILES: S(=O)(=O)(c1c2nsnc2ccc1)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-(2λ^4,1,3-benzothiadiazole-4-sulfonamido)propanoic acid
• IUPAC Traditional name: 2-(2λ^4,1,3-benzothiadiazole-4-sulfonamido)propanoic acid
• Synonyms: 7-{[(1-carboxyethyl)amino]sulfonyl}-2,1,3-benzothiadiazol

Database IDs

• MDL Number: MFCD02231965
• PubChem SID: 164284602
• PubChem CID: 2901261

CALCULATED PROPERTIES

• Acid pKa: 2.3303072
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1359802
• LogD (pH = 7.4): -1.6498004
• Log P: 1.8767467
• Molar Refractivity: 67.7079 cm^3
• Polarizability: 25.850233 Å^3
• Polar Surface Area: 108.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.328

Product Information

• Purity: 95%