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

• ChemBase ID: 303289
• Molecular Formular: C21H15Br2NaO5S
• Molecular Mass: 562.20357
• Monoisotopic Mass: 559.89046286
• SMILES: Cc1cc(cc(c1O)Br)/C(=C\1/C=C(C(=O)C(=C1)Br)C)/c1ccccc1S(=O)(=O)[O-].[Na+]
• Canonical SMILES: CC1=C/C(=C(\c2ccccc2S(=O)(=O)[O-])/c2cc(C)c(c(c2)Br)O)/C=C(C1=O)Br.[Na+]
• InChI: InChI=1S/C21H16Br2O5S.Na/c1-11-7-13(9-16(22)20(11)24)19(14-8-12(2)21(25)17(23)10-14)15-5-3-4-6-18(15)29(26,27)28;/h3-10,24H,1-2H3,(H,26,27,28);/q;+1/p-1/b19-14+
• InChIKey: KVSJYIXUWNOWBD-UGAWPWHASA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-[(3-bromo-4-hydroxy-5-methylphenyl)[(1E)-3-bromo-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene]methyl]benzene-1-sulfonate
• IUPAC Traditional name: sodium 2-[(3-bromo-4-hydroxy-5-methylphenyl)[(1E)-3-bromo-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate
• Synonyms: Bromocresol Purple, water soluble; Bromocresol Purple sodium salt; 溴甲酚紫钠盐

Database IDs

• CAS Number: 62625-30-3
• MDL Number: MFCD00148896

CALCULATED PROPERTIES

• Acid pKa: -2.2638164
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.190264
• LogD (pH = 7.4): 3.0793526
• Log P: 5.5682783
• Molar Refractivity: 130.1934 cm^3
• Polarizability: 45.840736 Å^3
• Polar Surface Area: 94.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Liquid

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 0.04% w/v aq. soln.