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

C14H17F3O3S — CID 162595077

IUPAC2-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
SMILESCCC1CC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C14H17F3O3S/c1-2-11-9-13(6-7-20-11)21(18,19)12-5-3-4-10(8-12)14(15,16)17/h3-5,8,11,13H,2,6-7,9H2,1H3
InChIKeyVAJRXJJNHVQMFJ-UHFFFAOYSA-N
MW322.35 g/mol
LogP3.44
Rot. Bonds3

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

2-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane (PubChem CID 162595077) has the molecular formula C14H17F3O3S and a molecular weight of 322.35 g/mol. Its IUPAC name is 2-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane.

Molecular Properties

Compound Name2-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
PubChem CID162595077
Molecular FormulaC14H17F3O3S
Molecular Weight322.35 g/mol
Exact Mass322.09
IUPAC Name2-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
SMILESCCC1CC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C14H17F3O3S/c1-2-11-9-13(6-7-20-11)21(18,19)12-5-3-4-10(8-12)14(15,16)17/h3-5,8,11,13H,2,6-7,9H2,1H3
InChIKeyVAJRXJJNHVQMFJ-UHFFFAOYSA-N
XLogP3.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The IUPAC name of 2-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane (CID 162595077) is 2-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane.
What is the SMILES notation for 2-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The canonical SMILES for 2-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane is CCC1CC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1.
What is the InChIKey of 2-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The InChIKey is VAJRXJJNHVQMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O3S/c1-2-11-9-13(6-7-20-11)21(18,19)12-5-3-4-10(8-12)14(15,16)17/h3-5,8,11,13H,2,6-7,9H2,1H3.
What are the key properties of 2-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
2-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane has a molecular weight of 322.35 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane is sourced from PubChem (CID 162595077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).