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76-61-9 molecular structure
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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 and InChIs

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

Cite this record

CBID:303045 http://www.chembase.cn/molecule-303045.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,3-bis[4-hydroxy-5-methyl-2-(propan-2-yl)phenyl]-3H-2,1λ6-benzoxathiole-1,1-dione
IUPAC Traditional name
3,3-bis(4-hydroxy-2-isopropyl-5-methylphenyl)-2,1λ6-benzoxathiole-1,1-dione
Synonyms
Thymolsulfonphthalein
Thymol Blue, ACS
百里酚蓝, ACS
CAS Number
76-61-9
EC Number
200-973-3
MDL Number
MFCD00005869
Merck Index
149400

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.574802  H Acceptors
H Donor LogD (pH = 5.5) 7.625517 
LogD (pH = 7.4) 7.6226697  Log P 7.625553 
Molar Refractivity 132.5808 cm3 Polarizability 51.057568 Å3
Polar Surface Area 83.83 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Solubility
Insoluble in water. Soluble in alcohol, dilute alkali solutions expand Show data source
Apperance
Crystalline expand Show data source
Melting Point
223°C dec. expand Show data source
RTECS
XP2575000 expand Show data source
TSCA Listed
expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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