sodium 2-{[4-hydroxy-2-methyl-5-(propan-2-yl)phenyl][(1E)-2-methyl-4-oxo-5-(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]methyl}benzene-1-sulfonate

• ChemBase ID: 303288
• Molecular Formular: C27H29NaO5S
• Molecular Mass: 488.57093
• Monoisotopic Mass: 488.16333931
• SMILES: Cc1cc(c(cc1/C(=C\1/C=C(C(=O)C=C1C)C(C)C)/c1ccccc1S(=O)(=O)[O-])C(C)C)O.[Na+]
• Canonical SMILES: CC1=CC(=O)C(=C/C/1=C(\c1ccccc1S(=O)(=O)[O-])/c1cc(C(C)C)c(cc1C)O)C(C)C.[Na+]
• InChI: InChI=1S/C27H30O5S.Na/c1-15(2)20-13-22(17(5)11-24(20)28)27(19-9-7-8-10-26(19)33(30,31)32)23-14-21(16(3)4)25(29)12-18(23)6;/h7-16,28H,1-6H3,(H,30,31,32);/q;+1/p-1/b27-23-
• InChIKey: OCMIKNBSIRSUPI-FRWNMSGJSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-{[4-hydroxy-2-methyl-5-(propan-2-yl)phenyl][(1E)-2-methyl-4-oxo-5-(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]methyl}benzene-1-sulfonate
• IUPAC Traditional name: sodium 2-[(4-hydroxy-5-isopropyl-2-methylphenyl)[(1E)-5-isopropyl-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate
• Synonyms: Thymol Blue sodium salt; Thymol Blue sodium salt, ACS; 麝香草酚兰钠盐; 麝香草酚兰钠盐, ACS

Database IDs

• CAS Number: 62625-21-2
• EC Number: 263-650-6; 200-973-3
• MDL Number: MFCD00151093
• Beilstein Number: 3861515

CALCULATED PROPERTIES

• Acid pKa: -1.4703355
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.089391
• LogD (pH = 7.4): 4.0859046
• Log P: 6.4658237
• Molar Refractivity: 142.5837 cm^3
• Polarizability: 51.15714 Å^3
• Polar Surface Area: 94.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Soluble in water
• Apperance: Crystalline; Liquid
• Melting Point: ca 284°C dec.
• Density: 0.979

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 0.04% w/v aq. soln.