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926921-55-3 molecular structure
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pentafluorophenyl 3-(1,3-thiazol-2-yl)benzoate

ChemBase ID: 97372
Molecular Formular: C16H6F5NO2S
Molecular Mass: 371.281356
Monoisotopic Mass: 371.00394054
SMILES and InChIs

SMILES:
Fc1c(c(c(c(c1F)OC(=O)c1cc(ccc1)c1nccs1)F)F)F
Canonical SMILES:
O=C(c1cccc(c1)c1nccs1)Oc1c(F)c(F)c(c(c1F)F)F
InChI:
InChI=1S/C16H6F5NO2S/c17-9-10(18)12(20)14(13(21)11(9)19)24-16(23)8-3-1-2-7(6-8)15-22-4-5-25-15/h1-6H
InChIKey:
KABJROAOKPFXDL-UHFFFAOYSA-N

Cite this record

CBID:97372 http://www.chembase.cn/molecule-97372.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pentafluorophenyl 3-(1,3-thiazol-2-yl)benzoate
IUPAC Traditional name
pentafluorophenyl 3-(1,3-thiazol-2-yl)benzoate
Synonyms
pentafluorophenyl 3-(1,3-thiazol-2-yl)benzoate
Pentafluorophenyl 3-(1,3-thiazol-2-yl)benzoate 97%
CAS Number
926921-55-3
MDL Number
MFCD09702355
PubChem SID
162083982
PubChem CID
24229480

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 24229480 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.031273  LogD (pH = 7.4) 5.031748 
Log P 5.031754  Molar Refractivity 89.2529 cm3
Polarizability 29.370691 Å3 Polar Surface Area 39.19 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Harmful expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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