4-ethyl-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane

C15H19F3O3S — CID 138678124

IUPAC4-ethyl-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
SMILESCCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(C)C1
InChIInChI=1S/C15H19F3O3S/c1-3-14(7-8-21-11(2)10-14)22(19,20)13-6-4-5-12(9-13)15(16,17)18/h4-6,9,11H,3,7-8,10H2,1-2H3
InChIKeyWNKWEQQVQYNTPV-UHFFFAOYSA-N
MW336.38 g/mol
LogP3.83
Rot. Bonds3

About 4-ethyl-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane

4-ethyl-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane (PubChem CID 138678124) has the molecular formula C15H19F3O3S and a molecular weight of 336.38 g/mol. Its IUPAC name is 4-ethyl-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane.

Molecular Properties

Compound Name4-ethyl-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
PubChem CID138678124
Molecular FormulaC15H19F3O3S
Molecular Weight336.38 g/mol
Exact Mass336.10
IUPAC Name4-ethyl-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
SMILESCCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(C)C1
InChIInChI=1S/C15H19F3O3S/c1-3-14(7-8-21-11(2)10-14)22(19,20)13-6-4-5-12(9-13)15(16,17)18/h4-6,9,11H,3,7-8,10H2,1-2H3
InChIKeyWNKWEQQVQYNTPV-UHFFFAOYSA-N
XLogP3.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The IUPAC name of 4-ethyl-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane (CID 138678124) is 4-ethyl-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane.
What is the SMILES notation for 4-ethyl-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The canonical SMILES for 4-ethyl-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane is CCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(C)C1.
What is the InChIKey of 4-ethyl-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The InChIKey is WNKWEQQVQYNTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3O3S/c1-3-14(7-8-21-11(2)10-14)22(19,20)13-6-4-5-12(9-13)15(16,17)18/h4-6,9,11H,3,7-8,10H2,1-2H3.
What are the key properties of 4-ethyl-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
4-ethyl-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane has a molecular weight of 336.38 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane is sourced from PubChem (CID 138678124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).