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

C20H20ClF3O5S2 — CID 118432378

IUPAC2-(2-chloro-4-methylsulfonylphenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2ccc(S(C)(=O)=O)cc2Cl)C1
InChIInChI=1S/C20H20ClF3O5S2/c1-19(31(27,28)15-5-3-4-13(10-15)20(22,23)24)8-9-29-18(12-19)16-7-6-14(11-17(16)21)30(2,25)26/h3-7,10-11,18H,8-9,12H2,1-2H3
InChIKeyFSYQXGBESHWFMV-UHFFFAOYSA-N
MW496.96 g/mol
LogP4.85
Rot. Bonds4

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

2-(2-chloro-4-methylsulfonylphenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane (PubChem CID 118432378) has the molecular formula C20H20ClF3O5S2 and a molecular weight of 496.96 g/mol. Its IUPAC name is 2-(2-chloro-4-methylsulfonylphenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane.

Molecular Properties

Compound Name2-(2-chloro-4-methylsulfonylphenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
PubChem CID118432378
Molecular FormulaC20H20ClF3O5S2
Molecular Weight496.96 g/mol
Exact Mass496.04
IUPAC Name2-(2-chloro-4-methylsulfonylphenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2ccc(S(C)(=O)=O)cc2Cl)C1
InChIInChI=1S/C20H20ClF3O5S2/c1-19(31(27,28)15-5-3-4-13(10-15)20(22,23)24)8-9-29-18(12-19)16-7-6-14(11-17(16)21)30(2,25)26/h3-7,10-11,18H,8-9,12H2,1-2H3
InChIKeyFSYQXGBESHWFMV-UHFFFAOYSA-N
XLogP4.85
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.96
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(2-chloro-4-methylsulfonylphenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-methylsulfonylphenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The IUPAC name of 2-(2-chloro-4-methylsulfonylphenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane (CID 118432378) is 2-(2-chloro-4-methylsulfonylphenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane.
What is the SMILES notation for 2-(2-chloro-4-methylsulfonylphenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The canonical SMILES for 2-(2-chloro-4-methylsulfonylphenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane is CC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2ccc(S(C)(=O)=O)cc2Cl)C1.
What is the InChIKey of 2-(2-chloro-4-methylsulfonylphenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The InChIKey is FSYQXGBESHWFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3O5S2/c1-19(31(27,28)15-5-3-4-13(10-15)20(22,23)24)8-9-29-18(12-19)16-7-6-14(11-17(16)21)30(2,25)26/h3-7,10-11,18H,8-9,12H2,1-2H3.
What are the key properties of 2-(2-chloro-4-methylsulfonylphenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
2-(2-chloro-4-methylsulfonylphenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane has a molecular weight of 496.96 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-methylsulfonylphenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane is sourced from PubChem (CID 118432378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).