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

• ChemBase ID: 12482
• Molecular Formular: C8H7N3O4S2
• Molecular Mass: 273.28888
• Monoisotopic Mass: 272.98779772
• SMILES: c12c(nsn1)c(ccc2)S(=O)(=O)NCC(=O)O
• Canonical SMILES: OC(=O)CNS(=O)(=O)c1cccc2c1nsn2
• InChI: InChI=1S/C8H7N3O4S2/c12-7(13)4-9-17(14,15)6-3-1-2-5-8(6)11-16-10-5/h1-3,9H,4H2,(H,12,13)
• InChIKey: PCCKBSAJRWIUCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,1,3-benzothiadiazole-4-sulfonamido)acetic acid
• IUPAC Traditional name: 2,1,3-benzothiadiazole-4-sulfonamidoacetic acid
• Synonyms: (Benzo[1,2,5]thiadiazole-4-sulfonylamino)-acetic acid; N-(2,1,3-Benzothiadiazol-4-ylsulfonyl)glycine

Database IDs

• MDL Number: MFCD00552910
• PubChem SID: 160975789
• PubChem CID: 1238057

CALCULATED PROPERTIES

• Acid pKa: 2.839197
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.182197
• LogD (pH = 7.4): -3.0752673
• Log P: 0.42456502
• Molar Refractivity: 59.6796 cm^3
• Polarizability: 24.460564 Å^3
• Polar Surface Area: 109.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.355

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%