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349-78-0 molecular structure
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3-nitrobenzene-1-sulfonyl fluoride

ChemBase ID: 94428
Molecular Formular: C6H4FNO4S
Molecular Mass: 205.1636632
Monoisotopic Mass: 204.98450683
SMILES and InChIs

SMILES:
S(=O)(=O)(c1cccc(c1)[N+](=O)[O-])F
Canonical SMILES:
[O-][N+](=O)c1cccc(c1)S(=O)(=O)F
InChI:
InChI=1S/C6H4FNO4S/c7-13(11,12)6-3-1-2-5(4-6)8(9)10/h1-4H
InChIKey:
CWFLJNDQTKMBAM-UHFFFAOYSA-N

Cite this record

CBID:94428 http://www.chembase.cn/molecule-94428.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-nitrobenzene-1-sulfonyl fluoride
IUPAC Traditional name
3-nitrobenzenesulfonyl fluoride
Synonyms
3-Nitrobenzenesulphonyl fluoride 97%
CAS Number
349-78-0
MDL Number
MFCD00024845
PubChem SID
162081082
PubChem CID
67683

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 67683 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5719438  LogD (pH = 7.4) 1.5719438 
Log P 1.5719438  Molar Refractivity 42.9419 cm3
Polarizability 16.357536 Å3 Polar Surface Area 79.96 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Toxic expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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