3-cyclopropyl-2,5-dimethyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxane

C17H21F3O3S — CID 175305941

IUPAC3-cyclopropyl-2,5-dimethyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxane
SMILESCC1COC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)C(C2CC2)C1
InChIInChI=1S/C17H21F3O3S/c1-11-8-15(12-6-7-12)16(2,23-10-11)24(21,22)14-5-3-4-13(9-14)17(18,19)20/h3-5,9,11-12,15H,6-8,10H2,1-2H3
InChIKeyWDJHCRKWXAOOAV-UHFFFAOYSA-N
MW362.41 g/mol
LogP4.28
Rot. Bonds3

About 3-cyclopropyl-2,5-dimethyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxane

3-cyclopropyl-2,5-dimethyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxane (PubChem CID 175305941) has the molecular formula C17H21F3O3S and a molecular weight of 362.41 g/mol. Its IUPAC name is 3-cyclopropyl-2,5-dimethyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxane.

Molecular Properties

Compound Name3-cyclopropyl-2,5-dimethyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxane
PubChem CID175305941
Molecular FormulaC17H21F3O3S
Molecular Weight362.41 g/mol
Exact Mass362.12
IUPAC Name3-cyclopropyl-2,5-dimethyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxane
SMILESCC1COC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)C(C2CC2)C1
InChIInChI=1S/C17H21F3O3S/c1-11-8-15(12-6-7-12)16(2,23-10-11)24(21,22)14-5-3-4-13(9-14)17(18,19)20/h3-5,9,11-12,15H,6-8,10H2,1-2H3
InChIKeyWDJHCRKWXAOOAV-UHFFFAOYSA-N
XLogP4.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-2,5-dimethyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The IUPAC name of 3-cyclopropyl-2,5-dimethyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxane (CID 175305941) is 3-cyclopropyl-2,5-dimethyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxane.
What is the SMILES notation for 3-cyclopropyl-2,5-dimethyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The canonical SMILES for 3-cyclopropyl-2,5-dimethyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxane is CC1COC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)C(C2CC2)C1.
What is the InChIKey of 3-cyclopropyl-2,5-dimethyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The InChIKey is WDJHCRKWXAOOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3O3S/c1-11-8-15(12-6-7-12)16(2,23-10-11)24(21,22)14-5-3-4-13(9-14)17(18,19)20/h3-5,9,11-12,15H,6-8,10H2,1-2H3.
What are the key properties of 3-cyclopropyl-2,5-dimethyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxane?
3-cyclopropyl-2,5-dimethyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxane has a molecular weight of 362.41 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-2,5-dimethyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxane is sourced from PubChem (CID 175305941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).