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

• ChemBase ID: 303044
• Molecular Formular: C19H13NaO5S
• Molecular Mass: 376.35829
• Monoisotopic Mass: 376.0381388
• SMILES: c1ccc(c(c1)/C(=C\1/C=CC(=O)C=C1)/c1ccc(cc1)O)S(=O)(=O)O[Na]
• Canonical SMILES: [Na]OS(=O)(=O)c1ccccc1/C(=C\1/C=CC(=O)C=C1)/c1ccc(cc1)O
• InChI: InChI=1S/C19H14O5S.Na/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24;/h1-12,20H,(H,22,23,24);/q;+1/p-1
• InChIKey: RBFZWTMVVUVHLM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-[(4-hydroxyphenyl)(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzene-1-sulfonate
• IUPAC Traditional name: sodium 2-[(4-hydroxyphenyl)(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
• Synonyms: Phenol Red sodium salt, ACS; 酚红钠盐, ACS

Database IDs

• CAS Number: 34487-61-1
• EC Number: 252-057-8
• MDL Number: MFCD00066901
• Beilstein Number: 6260026
• Merck Index: 147247

CALCULATED PROPERTIES

• Acid pKa: 8.890277
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.5045238
• LogD (pH = 7.4): 4.4909143
• Log P: 4.5047
• Molar Refractivity: 105.4703 cm^3
• Polarizability: 38.581642 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Crystalline
• Melting Point: 285°C dec.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A