disodium 2-hydroxy-5-{[(1E)-4-oxo-3-sulfonatocyclohexa-2,5-dien-1-ylidene](2,3,4,5-tetrabromo-6-carboxyphenyl)methyl}benzene-1-sulfonate hydrate

• ChemBase ID: 303740
• Molecular Formular: C20H10Br4Na2O11S2
• Molecular Mass: 856.01234
• Monoisotopic Mass: 851.6193397
• SMILES: c1cc(c(cc1/C(=C\1/C=CC(=O)C(=C1)S(=O)(=O)[O-])/c1c(c(c(c(c1Br)Br)Br)Br)C(=O)O)S(=O)(=O)[O-])O.[Na+].[Na+].O
• Canonical SMILES: Brc1c(/C(=C/2\C=CC(=O)C(=C2)S(=O)(=O)[O-])/c2ccc(c(c2)S(=O)(=O)[O-])O)c(C(=O)O)c(c(c1Br)Br)Br.O.[Na+].[Na+]
• InChI: InChI=1S/C20H10Br4O10S2.2Na.H2O/c21-16-14(15(20(27)28)17(22)19(24)18(16)23)13(7-1-3-9(25)11(5-7)35(29,30)31)8-2-4-10(26)12(6-8)36(32,33)34;;;/h1-6,25H,(H,27,28)(H,29,30,31)(H,32,33,34);;;1H2/q;2*+1;/p-2/b13-8+
• InChIKey: SUFRDISKSMWQGX-YKWNPSABSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 2-hydroxy-5-{[(1E)-4-oxo-3-sulfonatocyclohexa-2,5-dien-1-ylidene](2,3,4,5-tetrabromo-6-carboxyphenyl)methyl}benzene-1-sulfonate hydrate
• IUPAC Traditional name: disodium 2-hydroxy-5-{[(1E)-4-oxo-3-sulfonatocyclohexa-2,5-dien-1-ylidene](2,3,4,5-tetrabromo-6-carboxyphenyl)methyl}benzenesulfonate hydrate
• Synonyms: Bromosulfalein; Sulfobromophthalein sodium salt hydrate; 磺溴酚酞钠盐水合物

Database IDs

• CAS Number: 71-67-0
• EC Number: 200-761-0
• MDL Number: MFCD00150017
• Merck Index: 148954

CALCULATED PROPERTIES

• Acid pKa: -3.007154
• H Acceptors: 10
• H Donor: 2
• LogD (pH = 5.5): -1.9389609
• LogD (pH = 7.4): -2.5780513
• Log P: 5.6853013
• Molar Refractivity: 152.7977 cm^3
• Polarizability: 55.926147 Å^3
• Polar Surface Area: 189.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Safety Information

• Storage Warning: Moisture Sensitive
• RTECS: SM8395000
• TSCA Listed: 是