4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-4-methyl-2-(4-methylsulfanylphenyl)oxane

C20H20F4O3S2 — CID 118432462

IUPAC4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-4-methyl-2-(4-methylsulfanylphenyl)oxane
SMILESCSc1ccc(C2CC(C)(S(=O)(=O)c3cc(F)cc(C(F)(F)F)c3)CCO2)cc1
InChIInChI=1S/C20H20F4O3S2/c1-19(7-8-27-18(12-19)13-3-5-16(28-2)6-4-13)29(25,26)17-10-14(20(22,23)24)9-15(21)11-17/h3-6,9-11,18H,7-8,12H2,1-2H3
InChIKeySHBLMQOFAZEJSN-UHFFFAOYSA-N
MW448.50 g/mol
LogP5.65
Rot. Bonds4

About 4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-4-methyl-2-(4-methylsulfanylphenyl)oxane

4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-4-methyl-2-(4-methylsulfanylphenyl)oxane (PubChem CID 118432462) has the molecular formula C20H20F4O3S2 and a molecular weight of 448.50 g/mol. Its IUPAC name is 4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-4-methyl-2-(4-methylsulfanylphenyl)oxane.

Molecular Properties

Compound Name4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-4-methyl-2-(4-methylsulfanylphenyl)oxane
PubChem CID118432462
Molecular FormulaC20H20F4O3S2
Molecular Weight448.50 g/mol
Exact Mass448.08
IUPAC Name4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-4-methyl-2-(4-methylsulfanylphenyl)oxane
SMILESCSc1ccc(C2CC(C)(S(=O)(=O)c3cc(F)cc(C(F)(F)F)c3)CCO2)cc1
InChIInChI=1S/C20H20F4O3S2/c1-19(7-8-27-18(12-19)13-3-5-16(28-2)6-4-13)29(25,26)17-10-14(20(22,23)24)9-15(21)11-17/h3-6,9-11,18H,7-8,12H2,1-2H3
InChIKeySHBLMQOFAZEJSN-UHFFFAOYSA-N
XLogP5.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.50
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-4-methyl-2-(4-methylsulfanylphenyl)oxane?
The IUPAC name of 4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-4-methyl-2-(4-methylsulfanylphenyl)oxane (CID 118432462) is 4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-4-methyl-2-(4-methylsulfanylphenyl)oxane.
What is the SMILES notation for 4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-4-methyl-2-(4-methylsulfanylphenyl)oxane?
The canonical SMILES for 4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-4-methyl-2-(4-methylsulfanylphenyl)oxane is CSc1ccc(C2CC(C)(S(=O)(=O)c3cc(F)cc(C(F)(F)F)c3)CCO2)cc1.
What is the InChIKey of 4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-4-methyl-2-(4-methylsulfanylphenyl)oxane?
The InChIKey is SHBLMQOFAZEJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4O3S2/c1-19(7-8-27-18(12-19)13-3-5-16(28-2)6-4-13)29(25,26)17-10-14(20(22,23)24)9-15(21)11-17/h3-6,9-11,18H,7-8,12H2,1-2H3.
What are the key properties of 4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-4-methyl-2-(4-methylsulfanylphenyl)oxane?
4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-4-methyl-2-(4-methylsulfanylphenyl)oxane has a molecular weight of 448.50 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-4-methyl-2-(4-methylsulfanylphenyl)oxane is sourced from PubChem (CID 118432462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).