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

C14H16F3NO4S — CID 118434219

IUPAC4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(C(N)=O)C1
InChIInChI=1S/C14H16F3NO4S/c1-13(5-6-22-11(8-13)12(18)19)23(20,21)10-4-2-3-9(7-10)14(15,16)17/h2-4,7,11H,5-6,8H2,1H3,(H2,18,19)
InChIKeyOCEIQMWEENWPDB-UHFFFAOYSA-N
MW351.35 g/mol
LogP1.90
Rot. Bonds3

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

4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide (PubChem CID 118434219) has the molecular formula C14H16F3NO4S and a molecular weight of 351.35 g/mol. Its IUPAC name is 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide.

Molecular Properties

Compound Name4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide
PubChem CID118434219
Molecular FormulaC14H16F3NO4S
Molecular Weight351.35 g/mol
Exact Mass351.08
IUPAC Name4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(C(N)=O)C1
InChIInChI=1S/C14H16F3NO4S/c1-13(5-6-22-11(8-13)12(18)19)23(20,21)10-4-2-3-9(7-10)14(15,16)17/h2-4,7,11H,5-6,8H2,1H3,(H2,18,19)
InChIKeyOCEIQMWEENWPDB-UHFFFAOYSA-N
XLogP1.90
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide?
The IUPAC name of 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide (CID 118434219) is 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide.
What is the SMILES notation for 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide?
The canonical SMILES for 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide is CC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(C(N)=O)C1.
What is the InChIKey of 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide?
The InChIKey is OCEIQMWEENWPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO4S/c1-13(5-6-22-11(8-13)12(18)19)23(20,21)10-4-2-3-9(7-10)14(15,16)17/h2-4,7,11H,5-6,8H2,1H3,(H2,18,19).
What are the key properties of 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide?
4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide has a molecular weight of 351.35 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide is sourced from PubChem (CID 118434219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).