sodium 2-[(3-bromo-5-chloro-4-hydroxyphenyl)(3-bromo-5-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzene-1-sulfonate

• ChemBase ID: 158649
• Molecular Formular: C19H9Br2Cl2NaO5S
• Molecular Mass: 603.04053
• Monoisotopic Mass: 599.78121803
• SMILES: c1ccc(c(c1)/C(=C/1\C=C(C(=O)C(=C1)Br)Cl)/c1cc(c(c(c1)Br)O)Cl)S(=O)(=O)[O-].[Na+]
• Canonical SMILES: ClC1=C/C(=C(\c2ccccc2S(=O)(=O)[O-])/c2cc(Cl)c(c(c2)Br)O)/C=C(C1=O)Br.[Na+]
• InChI: InChI=1S/C19H10Br2Cl2O5S.Na/c20-12-5-9(7-14(22)18(12)24)17(10-6-13(21)19(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28;/h1-8,24H,(H,26,27,28);/q;+1/p-1
• InChIKey: BWDKAKIITIACLI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-[(3-bromo-5-chloro-4-hydroxyphenyl)(3-bromo-5-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzene-1-sulfonate
• IUPAC Traditional name: sodium 2-[(3-bromo-5-chloro-4-hydroxyphenyl)(3-bromo-5-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
• Synonyms: 3′,3′′-Dibromo-5′,5′′-dichlorophenolsulfonephthalein sodium salt; 3′,3′′-Dibromo-5′,5′′-dichlorophenolsulfonephthalein; Bromochlorophenol Blue sodium salt

Database IDs

• CAS Number: 102185-52-4
• MDL Number: MFCD00001612
• PubChem SID: 162252785; 24852759
• PubChem CID: 23696584

CALCULATED PROPERTIES

• Acid pKa: -2.7386322
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1694834
• LogD (pH = 7.4): 1.980843
• Log P: 5.652303
• Molar Refractivity: 130.3912 cm^3
• Polarizability: 46.23995 Å^3
• Polar Surface Area: 94.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 590 nm

Safety Information

• German water hazard class: 3

Product Information

• Visual Transition Interval: 3.0 - 4.6, yellow to blue
• Empirical Formula (Hill Notation): C19H9Br2Cl2NaO5S

DETAILS

Sigma Aldrich - 212989

Packaging
5 g in glass bottle