2-(4-chlorophenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxolane

C18H16ClF3O3S — CID 91971988

IUPAC2-(4-chlorophenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxolane
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)COC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C18H16ClF3O3S/c1-17(10-16(25-11-17)12-5-7-14(19)8-6-12)26(23,24)15-4-2-3-13(9-15)18(20,21)22/h2-9,16H,10-11H2,1H3
InChIKeyWFUIQMFHHZIBNJ-UHFFFAOYSA-N
MW404.84 g/mol
LogP5.05
Rot. Bonds3

About 2-(4-chlorophenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxolane

2-(4-chlorophenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxolane (PubChem CID 91971988) has the molecular formula C18H16ClF3O3S and a molecular weight of 404.84 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxolane.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxolane
PubChem CID91971988
Molecular FormulaC18H16ClF3O3S
Molecular Weight404.84 g/mol
Exact Mass404.05
IUPAC Name2-(4-chlorophenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxolane
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)COC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C18H16ClF3O3S/c1-17(10-16(25-11-17)12-5-7-14(19)8-6-12)26(23,24)15-4-2-3-13(9-15)18(20,21)22/h2-9,16H,10-11H2,1H3
InChIKeyWFUIQMFHHZIBNJ-UHFFFAOYSA-N
XLogP5.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.84
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxolane?
The IUPAC name of 2-(4-chlorophenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxolane (CID 91971988) is 2-(4-chlorophenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxolane.
What is the SMILES notation for 2-(4-chlorophenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxolane?
The canonical SMILES for 2-(4-chlorophenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxolane is CC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)COC(c2ccc(Cl)cc2)C1.
What is the InChIKey of 2-(4-chlorophenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxolane?
The InChIKey is WFUIQMFHHZIBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3O3S/c1-17(10-16(25-11-17)12-5-7-14(19)8-6-12)26(23,24)15-4-2-3-13(9-15)18(20,21)22/h2-9,16H,10-11H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxolane?
2-(4-chlorophenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxolane has a molecular weight of 404.84 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxolane is sourced from PubChem (CID 91971988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).