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

C22H23F3O5S2 — CID 118432511

IUPAC2-(4-cyclopropylsulfonylphenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2ccc(S(=O)(=O)C3CC3)cc2)C1
InChIInChI=1S/C22H23F3O5S2/c1-21(32(28,29)19-4-2-3-16(13-19)22(23,24)25)11-12-30-20(14-21)15-5-7-17(8-6-15)31(26,27)18-9-10-18/h2-8,13,18,20H,9-12,14H2,1H3
InChIKeyWGHFBWJGFBYKFC-UHFFFAOYSA-N
MW488.55 g/mol
LogP4.73
Rot. Bonds5

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

2-(4-cyclopropylsulfonylphenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane (PubChem CID 118432511) has the molecular formula C22H23F3O5S2 and a molecular weight of 488.55 g/mol. Its IUPAC name is 2-(4-cyclopropylsulfonylphenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane.

Molecular Properties

Compound Name2-(4-cyclopropylsulfonylphenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
PubChem CID118432511
Molecular FormulaC22H23F3O5S2
Molecular Weight488.55 g/mol
Exact Mass488.09
IUPAC Name2-(4-cyclopropylsulfonylphenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2ccc(S(=O)(=O)C3CC3)cc2)C1
InChIInChI=1S/C22H23F3O5S2/c1-21(32(28,29)19-4-2-3-16(13-19)22(23,24)25)11-12-30-20(14-21)15-5-7-17(8-6-15)31(26,27)18-9-10-18/h2-8,13,18,20H,9-12,14H2,1H3
InChIKeyWGHFBWJGFBYKFC-UHFFFAOYSA-N
XLogP4.73
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropylsulfonylphenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The IUPAC name of 2-(4-cyclopropylsulfonylphenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane (CID 118432511) is 2-(4-cyclopropylsulfonylphenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane.
What is the SMILES notation for 2-(4-cyclopropylsulfonylphenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The canonical SMILES for 2-(4-cyclopropylsulfonylphenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane is CC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2ccc(S(=O)(=O)C3CC3)cc2)C1.
What is the InChIKey of 2-(4-cyclopropylsulfonylphenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The InChIKey is WGHFBWJGFBYKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3O5S2/c1-21(32(28,29)19-4-2-3-16(13-19)22(23,24)25)11-12-30-20(14-21)15-5-7-17(8-6-15)31(26,27)18-9-10-18/h2-8,13,18,20H,9-12,14H2,1H3.
What are the key properties of 2-(4-cyclopropylsulfonylphenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
2-(4-cyclopropylsulfonylphenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane has a molecular weight of 488.55 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropylsulfonylphenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane is sourced from PubChem (CID 118432511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).