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

• ChemBase ID: 35049
• Molecular Formular: C14H11N3O4S2
• Molecular Mass: 349.38484
• Monoisotopic Mass: 349.01909785
• SMILES: S(=O)(=O)(c1c2nsnc2ccc1)NC(C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)C(c1ccccc1)NS(=O)(=O)c1cccc2c1nsn2
• InChI: InChI=1S/C14H11N3O4S2/c18-14(19)12(9-5-2-1-3-6-9)17-23(20,21)11-8-4-7-10-13(11)16-22-15-10/h1-8,12,17H,(H,18,19)
• InChIKey: DIKJBLCQBZUCRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,1,3-benzothiadiazole-4-sulfonamido)-2-phenylacetic acid
• IUPAC Traditional name: 2,1,3-benzothiadiazole-4-sulfonamido(phenyl)acetic acid
• Synonyms: [(2,1,3-Benzothiadiazol-4-ylsulfonyl)amino]-(phenyl)acetic acid

Database IDs

• MDL Number: MFCD01080030
• PubChem SID: 160998356
• PubChem CID: 585289

CALCULATED PROPERTIES

• Acid pKa: 3.141213
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.028554175
• LogD (pH = 7.4): -1.1037254
• Log P: 2.3609943
• Molar Refractivity: 84.0375 cm^3
• Polarizability: 33.938244 Å^3
• Polar Surface Area: 109.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false