1-amino-4-{[3-(ethenesulfonyl)phenyl]amino}-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid sodium

• ChemBase ID: 131035
• Molecular Formular: C22H16N2NaO7S2
• Molecular Mass: 507.49141
• Monoisotopic Mass: 507.02966214
• SMILES: C=CS(=O)(=O)c1cccc(c1)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)O.[Na]
• Canonical SMILES: C=CS(=O)(=O)c1cccc(c1)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)O.[Na]
• InChI: InChI=1S/C22H16N2O7S2.Na/c1-2-32(27,28)13-7-5-6-12(10-13)24-16-11-17(33(29,30)31)20(23)19-18(16)21(25)14-8-3-4-9-15(14)22(19)26;/h2-11,24H,1,23H2,(H,29,30,31)
• InChIKey: YBKLUTQGHNVYTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-4-{[3-(ethenesulfonyl)phenyl]amino}-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid sodium
• IUPAC Traditional name: 1-amino-4-{[3-(ethenesulfonyl)phenyl]amino}-9,10-dioxoanthracene-2-sulfonic acid sodium
• Synonyms: Acid Blue 215; Uniblue A sodium salt

Database IDs

• CAS Number: 14541-90-3
• EC Number: 238-573-6
• PubChem SID: 162225313
• PubChem CID: 71308378

CALCULATED PROPERTIES

• Acid pKa: -3.2368047
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): 1.8568604
• LogD (pH = 7.4): 1.85687
• Log P: 2.1573682
• Molar Refractivity: 122.5003 cm^3
• Polarizability: 47.412804 Å^3
• Polar Surface Area: 160.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves