2-[2-(2-oxo-1,2-dihydronaphthalen-1-ylidene)hydrazin-1-yl]-5-[2-(4-sulfophenyl)diazen-1-yl]benzene-1-sulfonic acid

• ChemBase ID: 126147
• Molecular Formular: C22H16N4O7S2
• Molecular Mass: 512.51504
• Monoisotopic Mass: 512.04604087
• SMILES: O=S(=O)(O)c1ccc(/N=N/c2ccc(c(c2)S(=O)(=O)O)N/N=C\2/c3ccccc3C=CC2=O)cc1
• Canonical SMILES: O=C1C=Cc2c(/C/1=N/Nc1ccc(cc1S(=O)(=O)O)/N=N/c1ccc(cc1)S(=O)(=O)O)cccc2
• InChI: InChI=1S/C22H16N4O7S2/c27-20-12-5-14-3-1-2-4-18(14)22(20)26-25-19-11-8-16(13-21(19)35(31,32)33)24-23-15-6-9-17(10-7-15)34(28,29)30/h1-13,25H,(H,28,29,30)(H,31,32,33)
• InChIKey: VJULFVPZZZJPDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-oxo-1,2-dihydronaphthalen-1-ylidene)hydrazin-1-yl]-5-[2-(4-sulfophenyl)diazen-1-yl]benzene-1-sulfonic acid
• IUPAC Traditional name: 2-[2-(2-oxonaphthalen-1-ylidene)hydrazin-1-yl]-5-[2-(4-sulfophenyl)diazen-1-yl]benzenesulfonic acid
• Synonyms: Croceine scarlet; Biebrich scarlet

Database IDs

• CAS Number: 4196-99-0
• PubChem SID: 162220488
• PubChem CID: 5940755
• Chemspider ID: 4757734
• MeSH Name: Biebrich+scarlet
• Wikipedia Title: Biebrich_scarlet

CALCULATED PROPERTIES

• Acid pKa: -4.741783
• H Acceptors: 11
• H Donor: 3
• LogD (pH = 5.5): 0.33642352
• LogD (pH = 7.4): 0.33606443
• Log P: 1.7971635
• Molar Refractivity: 133.4667 cm^3
• Polarizability: 48.831146 Å^3
• Polar Surface Area: 174.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false