2-(4-chlorophenyl)-4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfanyloxane

C19H18ClF3O2S — CID 144945942

IUPAC2-(4-chlorophenyl)-4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfanyloxane
SMILESCC1(Sc2cccc(OC(F)(F)F)c2)CCOC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C19H18ClF3O2S/c1-18(26-16-4-2-3-15(11-16)25-19(21,22)23)9-10-24-17(12-18)13-5-7-14(20)8-6-13/h2-8,11,17H,9-10,12H2,1H3
InChIKeyPAXVOYKTBLSUOT-UHFFFAOYSA-N
MW402.87 g/mol
LogP6.64
Rot. Bonds4

About 2-(4-chlorophenyl)-4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfanyloxane

2-(4-chlorophenyl)-4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfanyloxane (PubChem CID 144945942) has the molecular formula C19H18ClF3O2S and a molecular weight of 402.87 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfanyloxane.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfanyloxane
PubChem CID144945942
Molecular FormulaC19H18ClF3O2S
Molecular Weight402.87 g/mol
Exact Mass402.07
IUPAC Name2-(4-chlorophenyl)-4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfanyloxane
SMILESCC1(Sc2cccc(OC(F)(F)F)c2)CCOC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C19H18ClF3O2S/c1-18(26-16-4-2-3-15(11-16)25-19(21,22)23)9-10-24-17(12-18)13-5-7-14(20)8-6-13/h2-8,11,17H,9-10,12H2,1H3
InChIKeyPAXVOYKTBLSUOT-UHFFFAOYSA-N
XLogP6.64
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.87
LogP ≤ 56.64
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-(trifluoromethoxy)phenyl]sulfanyloxane?
The IUPAC name of 2-(4-chlorophenyl)-4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfanyloxane (CID 144945942) is 2-(4-chlorophenyl)-4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfanyloxane.
What is the SMILES notation for 2-(4-chlorophenyl)-4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfanyloxane?
The canonical SMILES for 2-(4-chlorophenyl)-4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfanyloxane is CC1(Sc2cccc(OC(F)(F)F)c2)CCOC(c2ccc(Cl)cc2)C1.
What is the InChIKey of 2-(4-chlorophenyl)-4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfanyloxane?
The InChIKey is PAXVOYKTBLSUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3O2S/c1-18(26-16-4-2-3-15(11-16)25-19(21,22)23)9-10-24-17(12-18)13-5-7-14(20)8-6-13/h2-8,11,17H,9-10,12H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfanyloxane?
2-(4-chlorophenyl)-4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfanyloxane has a molecular weight of 402.87 g/mol, XLogP of 6.64, 4 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-(trifluoromethoxy)phenyl]sulfanyloxane is sourced from PubChem (CID 144945942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).