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MFCD05975130 molecular structure
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pentafluorophenyl naphthalene-2-sulfonate

ChemBase ID: 39865
Molecular Formular: C16H7F5O3S
Molecular Mass: 374.281996
Monoisotopic Mass: 374.00360618
SMILES and InChIs

SMILES:
c1(c(c(c(c(c1F)F)F)F)F)OS(=O)(=O)c1cc2c(cc1)cccc2
Canonical SMILES:
Fc1c(OS(=O)(=O)c2ccc3c(c2)cccc3)c(F)c(c(c1F)F)F
InChI:
InChI=1S/C16H7F5O3S/c17-11-12(18)14(20)16(15(21)13(11)19)24-25(22,23)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H
InChIKey:
BEPDCLWKAYMSSF-UHFFFAOYSA-N

Cite this record

CBID:39865 http://www.chembase.cn/molecule-39865.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pentafluorophenyl naphthalene-2-sulfonate
IUPAC Traditional name
pentafluorophenyl naphthalene-2-sulfonate
Synonyms
2,3,4,5,6-pentafluorophenyl 2-naphthalenesulphonate
2,3,4,5,6-Pentafluorophenyl 2-naphthalenesulfonate
MDL Number
MFCD05975130
PubChem SID
161003172
PubChem CID
2783106

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2783106 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.8930583  LogD (pH = 7.4) 4.8930583 
Log P 4.8930583  Molar Refractivity 78.4726 cm3
Polarizability 30.909409 Å3 Polar Surface Area 43.37 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
105 - 107 °C expand Show data source
105-107°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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