2-amino-5-nitrobenzene-1-sulfonic acid

• ChemBase ID: 294493
• Molecular Formular: C6H6N2O5S
• Molecular Mass: 218.18724
• Monoisotopic Mass: 217.9997423
• SMILES: O=S(=O)(c1cc([N+](=O)[O-])ccc1N)O
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)S(=O)(=O)O)N
• InChI: InChI=1S/C6H6N2O5S/c7-5-2-1-4(8(9)10)3-6(5)14(11,12)13/h1-3H,7H2,(H,11,12,13)
• InChIKey: LTASFWDWBYFZQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-nitrobenzene-1-sulfonic acid
• IUPAC Traditional name: 2-amino-5-nitrobenzenesulfonic acid
• Synonyms: 2-Amino-5-nitrobenzenesulfonic acid

Database IDs

• CAS Number: 96-75-3
• MDL Number: MFCD00035755
• PubChem SID: 180680024
• PubChem CID: 66786

CALCULATED PROPERTIES

• Acid pKa: -2.765496
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.1111882
• LogD (pH = 7.4): -2.111188
• Log P: -1.9632597
• Molar Refractivity: 47.7014 cm^3
• Polarizability: 18.188204 Å^3
• Polar Surface Area: 123.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%