[2,2-difluoro-1-[3-(trifluoromethyl)phenyl]ethenyl] 4-methylbenzenesulfonate

C16H11F5O3S — CID 135004332

IUPAC[2,2-difluoro-1-[3-(trifluoromethyl)phenyl]ethenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(=C(F)F)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H11F5O3S/c1-10-5-7-13(8-6-10)25(22,23)24-14(15(17)18)11-3-2-4-12(9-11)16(19,20)21/h2-9H,1H3
InChIKeyWERDWAGBGDJNQL-UHFFFAOYSA-N
MW378.32 g/mol
LogP4.98
Rot. Bonds4

About [2,2-difluoro-1-[3-(trifluoromethyl)phenyl]ethenyl] 4-methylbenzenesulfonate

[2,2-difluoro-1-[3-(trifluoromethyl)phenyl]ethenyl] 4-methylbenzenesulfonate (PubChem CID 135004332) has the molecular formula C16H11F5O3S and a molecular weight of 378.32 g/mol. Its IUPAC name is [2,2-difluoro-1-[3-(trifluoromethyl)phenyl]ethenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2,2-difluoro-1-[3-(trifluoromethyl)phenyl]ethenyl] 4-methylbenzenesulfonate
PubChem CID135004332
Molecular FormulaC16H11F5O3S
Molecular Weight378.32 g/mol
Exact Mass378.03
IUPAC Name[2,2-difluoro-1-[3-(trifluoromethyl)phenyl]ethenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(=C(F)F)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H11F5O3S/c1-10-5-7-13(8-6-10)25(22,23)24-14(15(17)18)11-3-2-4-12(9-11)16(19,20)21/h2-9H,1H3
InChIKeyWERDWAGBGDJNQL-UHFFFAOYSA-N
XLogP4.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.32
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [2,2-difluoro-1-[3-(trifluoromethyl)phenyl]ethenyl] 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzyl tosylate
CID 160558
Benzhydryl 4-methylbenzenesulfonate
CID 227987
2,2,2-Trifluoro-1-phenylethyl p-toluenesulfonate
CID 285387
(Pentafluorophenyl)methyl 4-methylbenzene-1-sulfonate
CID 2775939
[2,2,2-Trifluoro-1-(4-methylphenyl)ethyl] 4-methylbenzenesulfonate
CID 285388
2,3,4,5,6-Pentafluorophenyl 4-methylbenzenesulfonate
CID 639958
p-Toluenesulfonic acid 4-(trifluoromethyl)phenyl ester
CID 11197854
(1,1,1-Trifluoro-3-phenylpropan-2-yl) 3,5-bis(trifluoromethyl)benzenesulfonate
CID 2740451
5-Methyl-3,3-bis(trifluoromethyl)-2,1lambda~4~-benzoxathiol-1(3H)-one
CID 71444054
3,5-Bis(trifluoromethyl)phenyl 4-methylbenzenesulfonate
CID 76764658
[(Z)-2-fluoro-1-phenylethenyl] 4-methylbenzenesulfonate
CID 101777785
(2,2-Difluoro-1-phenylethenyl) 4-methylbenzenesulfonate
CID 102261045

Frequently Asked Questions

What is the IUPAC name of [2,2-difluoro-1-[3-(trifluoromethyl)phenyl]ethenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2,2-difluoro-1-[3-(trifluoromethyl)phenyl]ethenyl] 4-methylbenzenesulfonate (CID 135004332) is [2,2-difluoro-1-[3-(trifluoromethyl)phenyl]ethenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2,2-difluoro-1-[3-(trifluoromethyl)phenyl]ethenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2,2-difluoro-1-[3-(trifluoromethyl)phenyl]ethenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(=C(F)F)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of [2,2-difluoro-1-[3-(trifluoromethyl)phenyl]ethenyl] 4-methylbenzenesulfonate?
The InChIKey is WERDWAGBGDJNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F5O3S/c1-10-5-7-13(8-6-10)25(22,23)24-14(15(17)18)11-3-2-4-12(9-11)16(19,20)21/h2-9H,1H3.
What are the key properties of [2,2-difluoro-1-[3-(trifluoromethyl)phenyl]ethenyl] 4-methylbenzenesulfonate?
[2,2-difluoro-1-[3-(trifluoromethyl)phenyl]ethenyl] 4-methylbenzenesulfonate has a molecular weight of 378.32 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-difluoro-1-[3-(trifluoromethyl)phenyl]ethenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 135004332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).