3,3-bis[3-bromo-4-hydroxy-5-methyl-2-(propan-2-yl)phenyl]-3H-2,1λ6-benzoxathiole-1,1-dione

• ChemBase ID: 303154
• Molecular Formular: C27H28Br2O5S
• Molecular Mass: 624.38122
• Monoisotopic Mass: 622.002419
• SMILES: Cc1cc(c(c(c1O)Br)C(C)C)C1(c2ccccc2S(=O)(=O)O1)c1cc(c(c(c1C(C)C)Br)O)C
• Canonical SMILES: CC(c1c(Br)c(O)c(cc1C1(OS(=O)(=O)c2c1cccc2)c1cc(C)c(c(c1C(C)C)Br)O)C)C
• InChI: InChI=1S/C27H28Br2O5S/c1-13(2)21-18(11-15(5)25(30)23(21)28)27(17-9-7-8-10-20(17)35(32,33)34-27)19-12-16(6)26(31)24(29)22(19)14(3)4/h7-14,30-31H,1-6H3
• InChIKey: CJBMVMMYECULNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-bis[3-bromo-4-hydroxy-5-methyl-2-(propan-2-yl)phenyl]-3H-2,1λ^6-benzoxathiole-1,1-dione
• IUPAC Traditional name: 3,3-bis(3-bromo-4-hydroxy-2-isopropyl-5-methylphenyl)-2,1λ^6-benzoxathiole-1,1-dione
• Synonyms: Bromothymol Blue, ACS; 溴百里酚蓝, ACS

Database IDs

• CAS Number: 76-59-5
• EC Number: 200-971-2
• MDL Number: MFCD00005872
• Beilstein Number: 373934
• Merck Index: 141445

CALCULATED PROPERTIES

• Acid pKa: 8.234102
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 9.162263
• LogD (pH = 7.4): 9.102046
• Log P: 9.163058
• Molar Refractivity: 147.8264 cm^3
• Polarizability: 56.67269 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Soluble in alcohol and aqueous solutions of alkali; sparingly soluble in water
• Apperance: Crystalline
• Melting Point: 200-202°C

Safety Information

• RTECS: SJ450000
• TSCA Listed: 是