4-methyl-2-(3-methylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]sulfonyloxane

C20H21F3O5S2 — CID 118456554

IUPAC4-methyl-2-(3-methylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]sulfonyloxane
SMILESCC1CCOC(c2cccc(S(C)(=O)=O)c2)C1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H21F3O5S2/c1-13-9-10-28-18(14-5-3-7-16(11-14)29(2,24)25)19(13)30(26,27)17-8-4-6-15(12-17)20(21,22)23/h3-8,11-13,18-19H,9-10H2,1-2H3
InChIKeyREPDRIDZMPSABH-UHFFFAOYSA-N
MW462.51 g/mol
LogP4.05
Rot. Bonds4

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

4-methyl-2-(3-methylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]sulfonyloxane (PubChem CID 118456554) has the molecular formula C20H21F3O5S2 and a molecular weight of 462.51 g/mol. Its IUPAC name is 4-methyl-2-(3-methylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]sulfonyloxane.

Molecular Properties

Compound Name4-methyl-2-(3-methylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]sulfonyloxane
PubChem CID118456554
Molecular FormulaC20H21F3O5S2
Molecular Weight462.51 g/mol
Exact Mass462.08
IUPAC Name4-methyl-2-(3-methylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]sulfonyloxane
SMILESCC1CCOC(c2cccc(S(C)(=O)=O)c2)C1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H21F3O5S2/c1-13-9-10-28-18(14-5-3-7-16(11-14)29(2,24)25)19(13)30(26,27)17-8-4-6-15(12-17)20(21,22)23/h3-8,11-13,18-19H,9-10H2,1-2H3
InChIKeyREPDRIDZMPSABH-UHFFFAOYSA-N
XLogP4.05
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(3-methylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The IUPAC name of 4-methyl-2-(3-methylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]sulfonyloxane (CID 118456554) is 4-methyl-2-(3-methylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]sulfonyloxane.
What is the SMILES notation for 4-methyl-2-(3-methylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The canonical SMILES for 4-methyl-2-(3-methylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]sulfonyloxane is CC1CCOC(c2cccc(S(C)(=O)=O)c2)C1S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-methyl-2-(3-methylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The InChIKey is REPDRIDZMPSABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3O5S2/c1-13-9-10-28-18(14-5-3-7-16(11-14)29(2,24)25)19(13)30(26,27)17-8-4-6-15(12-17)20(21,22)23/h3-8,11-13,18-19H,9-10H2,1-2H3.
What are the key properties of 4-methyl-2-(3-methylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]sulfonyloxane?
4-methyl-2-(3-methylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]sulfonyloxane has a molecular weight of 462.51 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(3-methylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]sulfonyloxane is sourced from PubChem (CID 118456554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).