4-amino-3-nitrobenzene-1-sulfonic acid

• ChemBase ID: 79686
• Molecular Formular: C6H6N2O5S
• Molecular Mass: 218.18724
• Monoisotopic Mass: 217.9997423
• SMILES: S(=O)(=O)(c1ccc(c(c1)[N+](=O)[O-])N)O
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1N)S(=O)(=O)O
• InChI: InChI=1S/C6H6N2O5S/c7-5-2-1-4(14(11,12)13)3-6(5)8(9)10/h1-3H,7H2,(H,11,12,13)
• InChIKey: VZLLZDZTQPBHAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-nitrobenzene-1-sulfonic acid
• IUPAC Traditional name: 4-amino-3-nitrobenzenesulfonic acid
• Synonyms: 2-Nitro-4-sulphoaniline; 2-Amino-5-sulphonitrobenzene; 4-Amino-3-nitrobenzenesulphonic acid; 4-amino-3-nitrobenzene-1-sulfonic acid

Database IDs

• CAS Number: 616-84-2
• MDL Number: MFCD00035961
• PubChem SID: 162044449
• PubChem CID: 69227

CALCULATED PROPERTIES

• Acid pKa: -2.8548267
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4611876
• LogD (pH = 7.4): -1.4611881
• Log P: -1.3371818
• Molar Refractivity: 48.7056 cm^3
• Polarizability: 18.188421 Å^3
• Polar Surface Area: 126.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon

Product Information

• Purity: TECH