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

• ChemBase ID: 303045
• Molecular Formular: C27H30O5S
• Molecular Mass: 466.5891
• Monoisotopic Mass: 466.18139506
• SMILES: Cc1cc(c(cc1O)C(C)C)C1(c2ccccc2S(=O)(=O)O1)c1cc(c(cc1C(C)C)O)C
• Canonical SMILES: CC(c1cc(O)c(cc1C1(OS(=O)(=O)c2c1cccc2)c1cc(C)c(cc1C(C)C)O)C)C
• InChI: InChI=1S/C27H30O5S/c1-15(2)19-13-24(28)17(5)11-22(19)27(21-9-7-8-10-26(21)33(30,31)32-27)23-12-18(6)25(29)14-20(23)16(3)4/h7-16,28-29H,1-6H3
• InChIKey: JVKOTDWNOGFTEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 76-61-9
• EC Number: 200-973-3
• MDL Number: MFCD00005869
• Merck Index: 149400

CALCULATED PROPERTIES

• Acid pKa: 9.574802
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 7.625517
• LogD (pH = 7.4): 7.6226697
• Log P: 7.625553
• Molar Refractivity: 132.5808 cm^3
• Polarizability: 51.057568 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Insoluble in water. Soluble in alcohol, dilute alkali solutions
• Apperance: Crystalline
• Melting Point: 223°C dec.

Safety Information

• RTECS: XP2575000
• TSCA Listed: 是