5-amino-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzene-1-sulfonic acid

• ChemBase ID: 295703
• Molecular Formular: C14H12N2O8S2
• Molecular Mass: 400.38368
• Monoisotopic Mass: 400.00350735
• SMILES: Nc1cc(c(cc1)/C=C/c1c(cc(cc1)[N+](=O)[O-])S(=O)(=O)O)S(=O)(=O)O
• Canonical SMILES: Nc1ccc(c(c1)S(=O)(=O)O)/C=C/c1ccc(cc1S(=O)(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C14H12N2O8S2/c15-11-5-3-9(13(7-11)25(19,20)21)1-2-10-4-6-12(16(17)18)8-14(10)26(22,23)24/h1-8H,15H2,(H,19,20,21)(H,22,23,24)
• InChIKey: GHBWBMDGBCKAQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzene-1-sulfonic acid
• IUPAC Traditional name: 5-amino-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid
• Synonyms: 4-Amino-4'-nitrostilbene-2,2'-disulfonic acid; 4-氨基-4-硝基芪-2,2-二磺酸

Database IDs

• CAS Number: 119-72-2
• EC Number: 204-346-5
• MDL Number: MFCD00035915
• PubChem SID: 180681234
• PubChem CID: 5473847

CALCULATED PROPERTIES

• Acid pKa: -3.7007341
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): -2.764265
• LogD (pH = 7.4): -2.9635885
• Log P: -0.5755287
• Molar Refractivity: 93.7787 cm^3
• Polarizability: 35.923325 Å^3
• Polar Surface Area: 177.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• RTECS: WJ6100000
• TSCA Listed: 是

Product Information

• Purity: tech. 80%