iron(3+) ion trisodium tris(1-nitroso-6-sulfonatonaphthalen-2-olate)

• ChemBase ID: 128549
• Molecular Formular: C30H15FeN3Na3O15S3
• Molecular Mass: 878.46051
• Monoisotopic Mass: 877.87077514
• SMILES: c1cc2c(ccc(c2N=O)[O-])cc1S(=O)(=O)[O-].c1cc2c(ccc(c2N=O)[O-])cc1S(=O)(=O)[O-].c1cc2c(ccc(c2N=O)[O-])cc1S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Fe+3]
• Canonical SMILES: O=Nc1c([O-])ccc2c1ccc(c2)S(=O)(=O)[O-].O=Nc1c([O-])ccc2c1ccc(c2)S(=O)(=O)[O-].O=Nc1c([O-])ccc2c1ccc(c2)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Fe+3]
• InChI: InChI=1S/3C10H7NO5S.Fe.3Na/c3*12-9-4-1-6-5-7(17(14,15)16)2-3-8(6)10(9)11-13;;;;/h3*1-5,12H,(H,14,15,16);;;;/q;;;+3;3*+1/p-6
• InChIKey: JMXROTHPANUTOJ-UHFFFAOYSA-H

NAMES AND DATABASE IDS

Names

• IUPAC name: iron(3+) ion trisodium tris(1-nitroso-6-sulfonatonaphthalen-2-olate)
• IUPAC Traditional name: iron(3+) ion trisodium tris(1-nitroso-6-sulfonatonaphthalen-2-olate)
• Synonyms: Naphthol Green B; Acid Green 1; C.I. 10020; Naphthol Green B; 萘酚绿B

Database IDs

• CAS Number: 19381-50-1
• EC Number: 243-010-2
• MDL Number: MFCD00003886
• PubChem SID: 162222856
• PubChem CID: 6915910
• Wikipedia Title: Naphthol_Green_B

CALCULATED PROPERTIES

• Acid pKa: -2.5946822
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.4636779
• LogD (pH = 7.4): -0.74232125
• Log P: -0.23532549
• Molar Refractivity: 70.1136 cm^3
• Polarizability: 23.727959 Å^3
• Polar Surface Area: 109.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: LJ8930000
• Safety Statements: S22 S24/25
• TSCA Listed: 是