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

• ChemBase ID: 145092
• Molecular Formular: C21H17NaO5S
• Molecular Mass: 404.41145
• Monoisotopic Mass: 404.06943893
• SMILES: Cc1cc(ccc1O)/C(=C\1/C=CC(=O)C(=C1)C)/c1ccccc1S(=O)(=O)[O-].[Na+]
• 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)(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzene-1-sulfonate
• IUPAC Traditional name: sodium 2-[(4-hydroxy-3-methylphenyl)(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
• Synonyms: Cresol Red sodium salt; Cresol red solution

Database IDs

• CAS Number: 1733-12-6; 62625-29-0
• EC Number: 263-654-8
• MDL Number: MFCD00001618
• Beilstein Number: 343399
• PubChem SID: 24847175; 162239302
• PubChem CID: 44630466

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

• Melting Point: 250 °C (dec.)(lit.)
• Density: 0.98 g/mL at 25 °C
• Absorption Wavelength: λmax 425 nm

Safety Information

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

Product Information

• Concentration: 0.04 wt. % in H2O
• Grade: indicator grade
• Compostion: Dye content, 95%
• pH Range: 0.0 - 1.0, red to yellow
• Empirical Formula (Hill Notation): C21H17NaO5S; C21H18O5S

DETAILS

Sigma Aldrich - 114480

Packaging
5, 25 g in glass bottle