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

• ChemBase ID: 295769
• 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: O=C1C=C/C(=C(\c2ccccc2S(=O)(=O)[O-])/c2ccc(cc2)O)/C=C1.[Na+]
• 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, water soluble; Phenol Red sodium salt; 酚红钠盐; 苯酚红,钠盐

Database IDs

• CAS Number: 34487-61-1
• EC Number: 252-057-8
• MDL Number: MFCD00066901
• Beilstein Number: 6260026
• Merck Index: 147247
• PubChem SID: 180681300
• PubChem CID: 4013450

CALCULATED PROPERTIES

• Acid pKa: -1.8890946
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9603319
• LogD (pH = 7.4): 0.94742936
• Log P: 3.3368936
• Molar Refractivity: 105.563 cm^3
• Polarizability: 36.589005 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: 285°C dec.
• Density: 0.972

Safety Information

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

Product Information

• Purity: 0.02% w/v aq. soln.