3,3-bis(3-bromo-5-chloro-4-hydroxyphenyl)-3H-2,1λ6-benzoxathiole-1,1-dione

• ChemBase ID: 158650
• Molecular Formular: C19H10Br2Cl2O5S
• Molecular Mass: 581.0587
• Monoisotopic Mass: 577.79927378
• SMILES: c1ccc2c(c1)C(OS2(=O)=O)(c1cc(c(c(c1)Br)O)Cl)c1cc(c(c(c1)Br)O)Cl
• Canonical SMILES: Clc1cc(cc(c1O)Br)C1(OS(=O)(=O)c2c1cccc2)c1cc(Cl)c(c(c1)Br)O
• InChI: InChI=1S/C19H10Br2Cl2O5S/c20-12-5-9(7-14(22)17(12)24)19(10-6-13(21)18(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28-19/h1-8,24-25H
• InChIKey: MDGFKZKMIQQRPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-bis(3-bromo-5-chloro-4-hydroxyphenyl)-3H-2,1λ^6-benzoxathiole-1,1-dione
• IUPAC Traditional name: 3,3-bis(3-bromo-5-chloro-4-hydroxyphenyl)-2,1λ^6-benzoxathiole-1,1-dione
• Synonyms: 3′,3″-Dibromo-5′,5″-dichlorophenolsulfonephthalein; Bromochlorophenol Blue

Database IDs

• CAS Number: 2553-71-1
• EC Number: 219-861-0
• MDL Number: MFCD00047291
• Beilstein Number: 365559
• PubChem SID: 24873416; 162252786
• PubChem CID: 73120

CALCULATED PROPERTIES

• Acid pKa: 6.2552543
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 6.781758
• LogD (pH = 7.4): 5.097332
• Log P: 6.8542867
• Molar Refractivity: 118.972 cm^3
• Polarizability: 46.428474 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 230 °C (dec.)(lit.)
• Absorption Wavelength: λmax 590 nm

Product Information

• Compostion: Dye content, 95%
• Empirical Formula (Hill Notation): C19H10Br2Cl2O5S

DETAILS

Sigma Aldrich - 510998

Packaging
5 g in glass bottle