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383-11-9 molecular structure
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1-chloro-4-trifluoromethanesulfonylbenzene

ChemBase ID: 99994
Molecular Formular: C7H4ClF3O2S
Molecular Mass: 244.6186696
Monoisotopic Mass: 243.95726271
SMILES and InChIs

SMILES:
Clc1ccc(cc1)S(=O)(=O)C(F)(F)F
Canonical SMILES:
FC(S(=O)(=O)c1ccc(cc1)Cl)(F)F
InChI:
InChI=1S/C7H4ClF3O2S/c8-5-1-3-6(4-2-5)14(12,13)7(9,10)11/h1-4H
InChIKey:
PVPZMAOFUOXVHI-UHFFFAOYSA-N

Cite this record

CBID:99994 http://www.chembase.cn/molecule-99994.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro-4-trifluoromethanesulfonylbenzene
IUPAC Traditional name
1-chloro-4-trifluoromethanesulfonylbenzene
Synonyms
4-[(Trifluoromethyl)sulphonyl]chlorobenzene
1-Chloro-4-[(trifluoromethyl)sulphonyl]benzene
4-Chlorophenyl trifluoromethyl sulphone
CAS Number
383-11-9
MDL Number
MFCD00159084
PubChem SID
162086240
PubChem CID
703324

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
PC8116 external link Add to cart Please log in.
Data Source Data ID
PubChem 703324 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.5260096  LogD (pH = 7.4) 3.5260096 
Log P 3.5260096  Molar Refractivity 44.6964 cm3
Polarizability 17.862015 Å3 Polar Surface Area 34.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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