6-(4-chlorophenyl)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane

C20H20ClF3O3S — CID 118432407

IUPAC6-(4-chlorophenyl)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
SMILESCC1(C)CC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC(c2ccc(Cl)cc2)O1
InChIInChI=1S/C20H20ClF3O3S/c1-19(2)12-17(11-18(27-19)13-6-8-15(21)9-7-13)28(25,26)16-5-3-4-14(10-16)20(22,23)24/h3-10,17-18H,11-12H2,1-2H3
InChIKeyFJWIEBFKQOFQOJ-UHFFFAOYSA-N
MW432.89 g/mol
LogP5.83
Rot. Bonds3

About 6-(4-chlorophenyl)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane

6-(4-chlorophenyl)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane (PubChem CID 118432407) has the molecular formula C20H20ClF3O3S and a molecular weight of 432.89 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
PubChem CID118432407
Molecular FormulaC20H20ClF3O3S
Molecular Weight432.89 g/mol
Exact Mass432.08
IUPAC Name6-(4-chlorophenyl)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
SMILESCC1(C)CC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC(c2ccc(Cl)cc2)O1
InChIInChI=1S/C20H20ClF3O3S/c1-19(2)12-17(11-18(27-19)13-6-8-15(21)9-7-13)28(25,26)16-5-3-4-14(10-16)20(22,23)24/h3-10,17-18H,11-12H2,1-2H3
InChIKeyFJWIEBFKQOFQOJ-UHFFFAOYSA-N
XLogP5.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.89
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The IUPAC name of 6-(4-chlorophenyl)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane (CID 118432407) is 6-(4-chlorophenyl)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane.
What is the SMILES notation for 6-(4-chlorophenyl)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The canonical SMILES for 6-(4-chlorophenyl)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane is CC1(C)CC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC(c2ccc(Cl)cc2)O1.
What is the InChIKey of 6-(4-chlorophenyl)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The InChIKey is FJWIEBFKQOFQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3O3S/c1-19(2)12-17(11-18(27-19)13-6-8-15(21)9-7-13)28(25,26)16-5-3-4-14(10-16)20(22,23)24/h3-10,17-18H,11-12H2,1-2H3.
What are the key properties of 6-(4-chlorophenyl)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
6-(4-chlorophenyl)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane has a molecular weight of 432.89 g/mol, XLogP of 5.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane is sourced from PubChem (CID 118432407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).