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MFCD05975142 molecular structure
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pentafluorophenyl 3,4-dimethoxybenzene-1-sulfonate

ChemBase ID: 40336
Molecular Formular: C14H9F5O5S
Molecular Mass: 384.275276
Monoisotopic Mass: 384.00908549
SMILES and InChIs

SMILES:
c1(c(c(c(c(c1F)F)F)F)F)OS(=O)(=O)c1cc(c(cc1)OC)OC
Canonical SMILES:
COc1cc(ccc1OC)S(=O)(=O)Oc1c(F)c(F)c(c(c1F)F)F
InChI:
InChI=1S/C14H9F5O5S/c1-22-7-4-3-6(5-8(7)23-2)25(20,21)24-14-12(18)10(16)9(15)11(17)13(14)19/h3-5H,1-2H3
InChIKey:
IRPCHKYGHCSOLY-UHFFFAOYSA-N

Cite this record

CBID:40336 http://www.chembase.cn/molecule-40336.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pentafluorophenyl 3,4-dimethoxybenzene-1-sulfonate
IUPAC Traditional name
pentafluorophenyl 3,4-dimethoxybenzenesulfonate
Synonyms
2,3,4,5,6-Pentafluorophenyl 3,4-dimethoxybenzenesulfonate
2,3,4,5,6-Pentafluorophenyl 3,4-dimethoxybenzenesulphonate
MDL Number
MFCD05975142
PubChem SID
162045099
PubChem CID
2782923

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2782923 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.588239  LogD (pH = 7.4) 3.588239 
Log P 3.588239  Molar Refractivity 74.9488 cm3
Polarizability 28.900627 Å3 Polar Surface Area 61.83 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
93 - 95 °C expand Show data source
93-95°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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