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87736-79-6 molecular structure
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(Z)-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino 4-methylbenzene-1-sulfonate

ChemBase ID: 179100
Molecular Formular: C16H14F3NO3S
Molecular Mass: 357.3474696
Monoisotopic Mass: 357.06464897
SMILES and InChIs

SMILES:
c1cc(ccc1S(=O)(=O)O/N=C(/c1ccc(cc1)C)\C(F)(F)F)C
Canonical SMILES:
Cc1ccc(cc1)/C(=N/OS(=O)(=O)c1ccc(cc1)C)/C(F)(F)F
InChI:
InChI=1S/C16H14F3NO3S/c1-11-3-7-13(8-4-11)15(16(17,18)19)20-23-24(21,22)14-9-5-12(2)6-10-14/h3-10H,1-2H3/b20-15-
InChIKey:
GHAOMANCFBUXTJ-HKWRFOASSA-N

Cite this record

CBID:179100 http://www.chembase.cn/molecule-179100.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(Z)-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino 4-methylbenzene-1-sulfonate
IUPAC Traditional name
(Z)-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino 4-methylbenzenesulfonate
Synonyms
2,2,2-Trifluoro-1-(4-methylphenyl)ethanone O-[(4-Methylphenyl)sulfonyl]oxime
4-Methyl-α,α,α-Trifluoroacetophenone Oxime Tosylate
2,2,2-Trifluoro-1-(4-methylphenyl)ethanone O-Tosyl Oxime
CAS Number
87736-79-6
PubChem SID
164235010
PubChem CID
11703173

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T791340 external link Add to cart
PubChem 11703173 external link
Data Source Data ID Price
TRC
T791340 external link Add to cart Please log in.
Data Source Data ID
PubChem 11703173 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.4520025  LogD (pH = 7.4) 5.4520025 
Log P 5.4520025  Molar Refractivity 84.2766 cm3
Polarizability 31.979816 Å3 Polar Surface Area 55.73 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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