sodium 2-[(4-hydroxy-3-methylphenyl)[(1Z)-3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene]methyl]benzene-1-sulfonate

• ChemBase ID: 103134
• Molecular Formular: C21H17NaO5S
• Molecular Mass: 404.41145
• Monoisotopic Mass: 404.06943893
• SMILES: [Na+].Cc1c(O)ccc(c1)/C(=C/1\C=CC(=O)C(=C1)C)/c1c(cccc1)S(=O)(=O)[O-]
• Canonical SMILES: CC1=C/C(=C(\c2ccccc2S(=O)(=O)[O-])/c2ccc(c(c2)C)O)/C=CC1=O.[Na+]
• InChI: InChI=1S/C21H18O5S.Na/c1-13-11-15(7-9-18(13)22)21(16-8-10-19(23)14(2)12-16)17-5-3-4-6-20(17)27(24,25)26;/h3-12,22H,1-2H3,(H,24,25,26);/q;+1/p-1
• InChIKey: GBXGEGUVARLBPB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-[(4-hydroxy-3-methylphenyl)[(1Z)-3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene]methyl]benzene-1-sulfonate; sodium 2-[(4-hydroxy-3-methylphenyl)(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzene-1-sulfonate
• IUPAC Traditional name: sodium 2-[(4-hydroxy-3-methylphenyl)[(1Z)-3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate; potassium 2-[(4-hydroxy-3-methylphenyl)(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
• Synonyms: o-Cresolsulfonephthalein sodium salt; Cresol Red sodium salt; o-Cresolsulfonphthalein; CRESOL RED SODIUM SALT; 甲酚红钠盐

Database IDs

• CAS Number: 62625-29-0
• EC Number: 263-654-8
• MDL Number: MFCD00001618
• PubChem SID: 162091270
• PubChem CID: 6163909

CALCULATED PROPERTIES

• Acid pKa: -1.7490373
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8693995
• LogD (pH = 7.4): 1.863721
• Log P: 4.2458653
• Molar Refractivity: 114.9613 cm^3
• Polarizability: 40.19123 Å^3
• Polar Surface Area: 94.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid
• Melting Point: ca 250°C dec.

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• TSCA Listed: 是

Product Information

• Purity: 0.04% w/v aq. soln.; Dye Content ~95%

DETAILS

MP Biomedicals - 02150725

Sodium Salt
Water soluble
Dye Content: ~ 95%
Indicator:
pH 0.2 (orange)-pH 1.8 (yellow)
pH 7.1 (yellow)-pH 8.8 (red)