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

• ChemBase ID: 148948
• Molecular Formular: C21H17NaO5S
• Molecular Mass: 404.41145
• Monoisotopic Mass: 404.06943893
• SMILES: Cc1cc(ccc1/C(=C/1\C=CC(=O)C=C1C)/c1ccccc1S(=O)(=O)[O-])O.[Na+]
• Canonical SMILES: O=C1C=C/C(=C(/c2ccccc2S(=O)(=O)[O-])\c2ccc(cc2C)O)/C(=C1)C.[Na+]
• InChI: InChI=1S/C21H18O5S.Na/c1-13-11-15(22)7-9-17(13)21(18-10-8-16(23)12-14(18)2)19-5-3-4-6-20(19)27(24,25)26;/h3-12,22H,1-2H3,(H,24,25,26);/q;+1/p-1
• InChIKey: BYQJYOOKENJSNK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-[(4-hydroxy-2-methylphenyl)[(1Z)-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene]methyl]benzene-1-sulfonate; sodium 2-[(4-hydroxy-2-methylphenyl)(2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzene-1-sulfonate
• IUPAC Traditional name: sodium 2-[(4-hydroxy-2-methylphenyl)[(1Z)-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate; sodium 2-[(4-hydroxy-2-methylphenyl)(2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
• Synonyms: m-Cresol Purple, water soluble; m-Cresolsulfonephthalein sodium salt; m-Cresolsulfonphthalein sodium salt; m-Cresol Purple sodium salt; 间甲酚紫钠盐

Database IDs

• CAS Number: 62625-31-4
• EC Number: 263-656-9
• MDL Number: MFCD00005871; MFCD00010177
• PubChem SID: 24852706; 162243118
• PubChem CID: 23719920

CALCULATED PROPERTIES

• Acid pKa: -1.7519808
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7171539
• LogD (pH = 7.4): 1.7071334
• Log P: 4.093676
• Molar Refractivity: 114.8862 cm^3
• Polarizability: 40.190678 Å^3
• Polar Surface Area: 94.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid
• Absorption Wavelength: λmax 579 nm

Safety Information

• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 0.04% w/v aq. soln.
• Compostion: Dye content, 90%
• Empirical Formula (Hill Notation): C21H17NaO5S

DETAILS

Sigma Aldrich - 211761

Packaging
1, 5, 10 g in glass bottle