2-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)sulfanyl]acetic acid

• ChemBase ID: 35142
• Molecular Formular: C8H4ClN3O5S
• Molecular Mass: 289.65246
• Monoisotopic Mass: 288.95601892
• SMILES: c12c(c(cc(c1non2)Cl)SCC(=O)O)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(SCC(=O)O)cc(c2c1non2)Cl
• InChI: InChI=1S/C8H4ClN3O5S/c9-3-1-4(18-2-5(13)14)8(12(15)16)7-6(3)10-17-11-7/h1H,2H2,(H,13,14)
• InChIKey: LEIJUUNMDKBYLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)sulfanyl]acetic acid
• Synonyms: [(7-Chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)thio]-acetic acid

Database IDs

• MDL Number: MFCD02656525
• PubChem SID: 160998449
• PubChem CID: 1422863

CALCULATED PROPERTIES

• Acid pKa: 3.4499712
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.37755218
• LogD (pH = 7.4): -1.7275683
• Log P: 1.662164
• Molar Refractivity: 63.2554 cm^3
• Polarizability: 24.309772 Å^3
• Polar Surface Area: 122.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false