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

C20H20ClF3OS — CID 118432452

IUPAC6-(4-chlorophenyl)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane
SMILESCC1(C)CC(Sc2cccc(C(F)(F)F)c2)CC(c2ccc(Cl)cc2)O1
InChIInChI=1S/C20H20ClF3OS/c1-19(2)12-17(11-18(25-19)13-6-8-15(21)9-7-13)26-16-5-3-4-14(10-16)20(22,23)24/h3-10,17-18H,11-12H2,1-2H3
InChIKeyFPQWMBQRROTVLJ-UHFFFAOYSA-N
MW400.89 g/mol
LogP7.15
Rot. Bonds3

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

6-(4-chlorophenyl)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane (PubChem CID 118432452) has the molecular formula C20H20ClF3OS and a molecular weight of 400.89 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane
PubChem CID118432452
Molecular FormulaC20H20ClF3OS
Molecular Weight400.89 g/mol
Exact Mass400.09
IUPAC Name6-(4-chlorophenyl)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane
SMILESCC1(C)CC(Sc2cccc(C(F)(F)F)c2)CC(c2ccc(Cl)cc2)O1
InChIInChI=1S/C20H20ClF3OS/c1-19(2)12-17(11-18(25-19)13-6-8-15(21)9-7-13)26-16-5-3-4-14(10-16)20(22,23)24/h3-10,17-18H,11-12H2,1-2H3
InChIKeyFPQWMBQRROTVLJ-UHFFFAOYSA-N
XLogP7.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.89
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane?
The IUPAC name of 6-(4-chlorophenyl)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane (CID 118432452) is 6-(4-chlorophenyl)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane.
What is the SMILES notation for 6-(4-chlorophenyl)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane?
The canonical SMILES for 6-(4-chlorophenyl)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane is CC1(C)CC(Sc2cccc(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]sulfanyloxane?
The InChIKey is FPQWMBQRROTVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3OS/c1-19(2)12-17(11-18(25-19)13-6-8-15(21)9-7-13)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]sulfanyloxane?
6-(4-chlorophenyl)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane has a molecular weight of 400.89 g/mol, XLogP of 7.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane is sourced from PubChem (CID 118432452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).