7-nitro-2,1,3-benzothiadiazole-5-carboxylic acid

• ChemBase ID: 246262
• Molecular Formular: C7H3N3O4S
• Molecular Mass: 225.18142
• Monoisotopic Mass: 224.98442659
• SMILES: c1(c2c(cc(c1)C(=O)O)nsn2)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(cc2c1nsn2)C(=O)O
• InChI: InChI=1S/C7H3N3O4S/c11-7(12)3-1-4-6(9-15-8-4)5(2-3)10(13)14/h1-2H,(H,11,12)
• InChIKey: CQVWKJISSWKGQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-nitro-2,1,3-benzothiadiazole-5-carboxylic acid
• IUPAC Traditional name: 7-nitro-2,1,3-benzothiadiazole-5-carboxylic acid
• Synonyms: 7-nitro-2,1,3-benzothiadiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD23144266
• PubChem SID: 164302172
• PubChem CID: 71757931

CALCULATED PROPERTIES

• Acid pKa: 3.4084177
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.36508057
• LogD (pH = 7.4): -1.6863307
• Log P: 1.714442
• Molar Refractivity: 51.1213 cm^3
• Polarizability: 19.21859 Å^3
• Polar Surface Area: 108.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 2.315

Product Information

• Purity: 95%