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

• ChemBase ID: 12863
• Molecular Formular: C9H9N3O4S2
• Molecular Mass: 287.31546
• Monoisotopic Mass: 287.00344778
• SMILES: c12c(nsn1)c(ccc2)S(=O)(=O)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNS(=O)(=O)c1cccc2c1nsn2
• InChI: InChI=1S/C9H9N3O4S2/c13-8(14)4-5-10-18(15,16)7-3-1-2-6-9(7)12-17-11-6/h1-3,10H,4-5H2,(H,13,14)
• InChIKey: MRJJNXSJOOEQAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02230839
• PubChem SID: 160976170
• PubChem CID: 704527

CALCULATED PROPERTIES

• Acid pKa: 3.397356
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4286424
• LogD (pH = 7.4): -2.7510402
• Log P: 0.66157776
• Molar Refractivity: 64.379 cm^3
• Polarizability: 26.278048 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