sodium 4-[2-(2-oxo-1,2-dihydronaphthalen-1-ylidene)hydrazin-1-yl]benzene-1-sulfonate

• ChemBase ID: 111089
• Molecular Formular: C16H11N2NaO4S
• Molecular Mass: 350.32431
• Monoisotopic Mass: 350.03372212
• SMILES: [Na+].[O-]S(=O)(=O)c1ccc(N/N=C\2/C(=O)C=Cc3ccccc23)cc1
• Canonical SMILES: O=C1C=Cc2c(/C/1=N\Nc1ccc(cc1)S(=O)(=O)[O-])cccc2.[Na+]
• InChI: InChI=1S/C16H12N2O4S.Na/c19-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)23(20,21)22;/h1-10,17H,(H,20,21,22);/q;+1/p-1
• InChIKey: IGQFKZCLTLAWLO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-[2-(2-oxo-1,2-dihydronaphthalen-1-ylidene)hydrazin-1-yl]benzene-1-sulfonate
• IUPAC Traditional name: potassium 4-[2-(2-oxonaphthalen-1-ylidene)hydrazin-1-yl]benzenesulfonate
• Synonyms: Acid Orange 7; 4-(2-Hydroxy-1-naphthylazo)benzanosulfonic acid; ORANGE II

Database IDs

• CAS Number: 633-96-5
• EC Number: 211-199-0
• PubChem SID: 162096227
• PubChem CID: 23682006

CALCULATED PROPERTIES

• Acid pKa: -2.5546541
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1265465
• LogD (pH = 7.4): 1.1256719
• Log P: 2.1045167
• Molar Refractivity: 87.4035 cm^3
• Polarizability: 32.81516 Å^3
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: DB7084000

DETAILS

MP Biomedicals - 05217686

MP Biomedicals Rare Chemical collection