[3-chloro-4,4,4-trifluoro-2-(trifluoromethyl)but-2-enyl] 4-methylbenzenesulfonate

C12H9ClF6O3S — CID 85346417

IUPAC[3-chloro-4,4,4-trifluoro-2-(trifluoromethyl)but-2-enyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(=C(Cl)C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C12H9ClF6O3S/c1-7-2-4-8(5-3-7)23(20,21)22-6-9(11(14,15)16)10(13)12(17,18)19/h2-5H,6H2,1H3
InChIKeyKDBUWTDWUZNWPT-UHFFFAOYSA-N
MW382.71 g/mol
LogP4.32
Rot. Bonds4

About [3-chloro-4,4,4-trifluoro-2-(trifluoromethyl)but-2-enyl] 4-methylbenzenesulfonate

[3-chloro-4,4,4-trifluoro-2-(trifluoromethyl)but-2-enyl] 4-methylbenzenesulfonate (PubChem CID 85346417) has the molecular formula C12H9ClF6O3S and a molecular weight of 382.71 g/mol. Its IUPAC name is [3-chloro-4,4,4-trifluoro-2-(trifluoromethyl)but-2-enyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-chloro-4,4,4-trifluoro-2-(trifluoromethyl)but-2-enyl] 4-methylbenzenesulfonate
PubChem CID85346417
Molecular FormulaC12H9ClF6O3S
Molecular Weight382.71 g/mol
Exact Mass381.99
IUPAC Name[3-chloro-4,4,4-trifluoro-2-(trifluoromethyl)but-2-enyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(=C(Cl)C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C12H9ClF6O3S/c1-7-2-4-8(5-3-7)23(20,21)22-6-9(11(14,15)16)10(13)12(17,18)19/h2-5H,6H2,1H3
InChIKeyKDBUWTDWUZNWPT-UHFFFAOYSA-N
XLogP4.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.71
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl] 4-methylbenzenesulfonate
CID 139248913
(3-chloro-2-oxopropyl) 4-methylbenzenesulfonate
CID 15642852
2-methylprop-2-enyl 4-methylbenzenesulfonate
CID 10955266
(2,3,4,5,6-pentafluorophenyl) 2-(4-methylphenyl)sulfonyloxyacetate
CID 137375214
2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate
CID 164747573
tert-butyl 2-(4-methylphenyl)sulfonyloxyacetate
CID 11266149
[(Z)-5,5,5-trifluoro-4-methylpent-3-enyl] 4-methylbenzenesulfonate
CID 19349103
[3-fluoro-2,2-bis(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 177440983
trimethylsilyl 2-(4-methylphenyl)sulfonyloxyacetate
CID 88550534
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
[1-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]methyl 4-methylbenzenesulfonate
CID 100946582
[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 168719745

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4,4,4-trifluoro-2-(trifluoromethyl)but-2-enyl] 4-methylbenzenesulfonate?
The IUPAC name of [3-chloro-4,4,4-trifluoro-2-(trifluoromethyl)but-2-enyl] 4-methylbenzenesulfonate (CID 85346417) is [3-chloro-4,4,4-trifluoro-2-(trifluoromethyl)but-2-enyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-chloro-4,4,4-trifluoro-2-(trifluoromethyl)but-2-enyl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-chloro-4,4,4-trifluoro-2-(trifluoromethyl)but-2-enyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(=C(Cl)C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of [3-chloro-4,4,4-trifluoro-2-(trifluoromethyl)but-2-enyl] 4-methylbenzenesulfonate?
The InChIKey is KDBUWTDWUZNWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF6O3S/c1-7-2-4-8(5-3-7)23(20,21)22-6-9(11(14,15)16)10(13)12(17,18)19/h2-5H,6H2,1H3.
What are the key properties of [3-chloro-4,4,4-trifluoro-2-(trifluoromethyl)but-2-enyl] 4-methylbenzenesulfonate?
[3-chloro-4,4,4-trifluoro-2-(trifluoromethyl)but-2-enyl] 4-methylbenzenesulfonate has a molecular weight of 382.71 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4,4,4-trifluoro-2-(trifluoromethyl)but-2-enyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 85346417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).