3,3-bis(3-bromo-4-hydroxyphenyl)-3H-2,1$l^{6}-benzoxathiole-1,1-dione

• ChemBase ID: 109366
• Molecular Formular: C19H12Br2O5S
• Molecular Mass: 512.16858
• Monoisotopic Mass: 509.87721848
• SMILES: Oc1ccc(cc1Br)C1(OS(=O)(=O)c2ccccc12)c1ccc(O)c(Br)c1
• Canonical SMILES: Brc1cc(ccc1O)C1(OS(=O)(=O)c2c1cccc2)c1ccc(c(c1)Br)O
• InChI: InChI=1S/C19H12Br2O5S/c20-14-9-11(5-7-16(14)22)19(12-6-8-17(23)15(21)10-12)13-3-1-2-4-18(13)27(24,25)26-19/h1-10,22-23H
• InChIKey: OYCLSQDXZMROJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-bis(3-bromo-4-hydroxyphenyl)-3H-2,1$l^{6}-benzoxathiole-1,1-dione
• IUPAC Traditional name: 3,3-bis(3-bromo-4-hydroxyphenyl)-2,1$l^{6}-benzoxathiole-1,1-dione
• Synonyms: BROMOPHENOL RED

Database IDs

• CAS Number: 2800-80-8
• PubChem SID: 162095035
• PubChem CID: 76047

CALCULATED PROPERTIES

• Acid pKa: 7.7741857
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.6439056
• LogD (pH = 7.4): 5.4809685
• Log P: 5.6461973
• Molar Refractivity: 109.3624 cm^3
• Polarizability: 42.433525 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05210790

MP Biomedicals Rare Chemical collection