5-[(2,4-dinitrophenyl)amino]-2-hydroxybenzene-1-sulfonic acid

• ChemBase ID: 107305
• Molecular Formular: C12H9N3O8S
• Molecular Mass: 355.28016
• Monoisotopic Mass: 355.01103526
• SMILES: Oc1ccc(Nc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])cc1S(=O)(=O)O
• Canonical SMILES: Oc1ccc(cc1S(=O)(=O)O)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C12H9N3O8S/c16-11-4-1-7(5-12(11)24(21,22)23)13-9-3-2-8(14(17)18)6-10(9)15(19)20/h1-6,13,16H,(H,21,22,23)
• InChIKey: CQTYKXPSTQLSOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2,4-dinitrophenyl)amino]-2-hydroxybenzene-1-sulfonic acid
• IUPAC Traditional name: 5-[(2,4-dinitrophenyl)amino]-2-hydroxybenzenesulfonic acid
• Synonyms: 2,4-DINITRO-4'-HYDROXYDIPHENYLAMINE-3'-SULFONIC ACID TECHNICAL GRADE

Database IDs

• CAS Number: 71607-42-6
• PubChem SID: 162094547
• PubChem CID: 4163938

CALCULATED PROPERTIES

• Acid pKa: -2.8468766
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): 1.7440829
• LogD (pH = 7.4): 1.744073
• Log P: 4.1204815
• Molar Refractivity: 81.797 cm^3
• Polarizability: 30.333632 Å^3
• Polar Surface Area: 178.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Grade: TECHNICAL

DETAILS

MP Biomedicals - 05203288

MP Biomedicals Rare Chemical collection