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

C15H16F3NO3S — CID 118434249

IUPAC4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonitrile
SMILESCCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(C#N)C1
InChIInChI=1S/C15H16F3NO3S/c1-2-14(6-7-22-12(9-14)10-19)23(20,21)13-5-3-4-11(8-13)15(16,17)18/h3-5,8,12H,2,6-7,9H2,1H3
InChIKeyIIBSVXSFDVYTJW-UHFFFAOYSA-N
MW347.36 g/mol
LogP3.33
Rot. Bonds3

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

4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonitrile (PubChem CID 118434249) has the molecular formula C15H16F3NO3S and a molecular weight of 347.36 g/mol. Its IUPAC name is 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonitrile.

Molecular Properties

Compound Name4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonitrile
PubChem CID118434249
Molecular FormulaC15H16F3NO3S
Molecular Weight347.36 g/mol
Exact Mass347.08
IUPAC Name4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonitrile
SMILESCCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(C#N)C1
InChIInChI=1S/C15H16F3NO3S/c1-2-14(6-7-22-12(9-14)10-19)23(20,21)13-5-3-4-11(8-13)15(16,17)18/h3-5,8,12H,2,6-7,9H2,1H3
InChIKeyIIBSVXSFDVYTJW-UHFFFAOYSA-N
XLogP3.33
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonitrile?
The IUPAC name of 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonitrile (CID 118434249) is 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonitrile.
What is the SMILES notation for 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonitrile?
The canonical SMILES for 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonitrile is CCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(C#N)C1.
What is the InChIKey of 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonitrile?
The InChIKey is IIBSVXSFDVYTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO3S/c1-2-14(6-7-22-12(9-14)10-19)23(20,21)13-5-3-4-11(8-13)15(16,17)18/h3-5,8,12H,2,6-7,9H2,1H3.
What are the key properties of 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonitrile?
4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonitrile has a molecular weight of 347.36 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonitrile is sourced from PubChem (CID 118434249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).