2-methylsulfanyl-4-[2-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane

C20H18F6O3S2 — CID 118432441

IUPAC2-methylsulfanyl-4-[2-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
SMILESCSC1CC(c2ccccc2C(F)(F)F)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C20H18F6O3S2/c1-30-17-12-18(9-10-29-17,15-7-2-3-8-16(15)20(24,25)26)31(27,28)14-6-4-5-13(11-14)19(21,22)23/h2-8,11,17H,9-10,12H2,1H3
InChIKeyKNKRMGHUMDFIBC-UHFFFAOYSA-N
MW484.48 g/mol
LogP5.89
Rot. Bonds4

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

2-methylsulfanyl-4-[2-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane (PubChem CID 118432441) has the molecular formula C20H18F6O3S2 and a molecular weight of 484.48 g/mol. Its IUPAC name is 2-methylsulfanyl-4-[2-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane.

Molecular Properties

Compound Name2-methylsulfanyl-4-[2-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
PubChem CID118432441
Molecular FormulaC20H18F6O3S2
Molecular Weight484.48 g/mol
Exact Mass484.06
IUPAC Name2-methylsulfanyl-4-[2-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
SMILESCSC1CC(c2ccccc2C(F)(F)F)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C20H18F6O3S2/c1-30-17-12-18(9-10-29-17,15-7-2-3-8-16(15)20(24,25)26)31(27,28)14-6-4-5-13(11-14)19(21,22)23/h2-8,11,17H,9-10,12H2,1H3
InChIKeyKNKRMGHUMDFIBC-UHFFFAOYSA-N
XLogP5.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.48
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4-[2-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The IUPAC name of 2-methylsulfanyl-4-[2-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane (CID 118432441) is 2-methylsulfanyl-4-[2-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane.
What is the SMILES notation for 2-methylsulfanyl-4-[2-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The canonical SMILES for 2-methylsulfanyl-4-[2-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane is CSC1CC(c2ccccc2C(F)(F)F)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1.
What is the InChIKey of 2-methylsulfanyl-4-[2-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The InChIKey is KNKRMGHUMDFIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F6O3S2/c1-30-17-12-18(9-10-29-17,15-7-2-3-8-16(15)20(24,25)26)31(27,28)14-6-4-5-13(11-14)19(21,22)23/h2-8,11,17H,9-10,12H2,1H3.
What are the key properties of 2-methylsulfanyl-4-[2-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
2-methylsulfanyl-4-[2-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane has a molecular weight of 484.48 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4-[2-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane is sourced from PubChem (CID 118432441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).