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1101120-80-2 molecular structure
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5-cyano-2-fluorobenzene-1-sulfonyl chloride

ChemBase ID: 291699
Molecular Formular: C7H3ClFNO2S
Molecular Mass: 219.6206232
Monoisotopic Mass: 218.95570524
SMILES and InChIs

SMILES:
O=S(=O)(c1cc(C#N)ccc1F)Cl
Canonical SMILES:
N#Cc1ccc(c(c1)S(=O)(=O)Cl)F
InChI:
InChI=1S/C7H3ClFNO2S/c8-13(11,12)7-3-5(4-10)1-2-6(7)9/h1-3H
InChIKey:
XLPGJVFDGAPUIH-UHFFFAOYSA-N

Cite this record

CBID:291699 http://www.chembase.cn/molecule-291699.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-cyano-2-fluorobenzene-1-sulfonyl chloride
IUPAC Traditional name
5-cyano-2-fluorobenzenesulfonyl chloride
Synonyms
5-Cyano-2-fluorobenzene-1-sulfonyl chloride
CAS Number
1101120-80-2
MDL Number
MFCD18394026
PubChem SID
180677230
PubChem CID
55280060

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD231732 Please log in.
Data Source Data ID
PubChem 55280060 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.918347  LogD (pH = 7.4) 1.918347 
Log P 1.918347  Molar Refractivity 46.1902 cm3
Polarizability 18.082293 Å3 Polar Surface Area 57.93 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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