2,4-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane

C14H17F3O3S — CID 118445107

IUPAC2,4-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
SMILESCC1CC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C14H17F3O3S/c1-10-9-13(2,6-7-20-10)21(18,19)12-5-3-4-11(8-12)14(15,16)17/h3-5,8,10H,6-7,9H2,1-2H3
InChIKeyZMNXPGLCKUJBDA-UHFFFAOYSA-N
MW322.35 g/mol
LogP3.44
Rot. Bonds2

About 2,4-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane

2,4-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane (PubChem CID 118445107) has the molecular formula C14H17F3O3S and a molecular weight of 322.35 g/mol. Its IUPAC name is 2,4-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane.

Molecular Properties

Compound Name2,4-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
PubChem CID118445107
Molecular FormulaC14H17F3O3S
Molecular Weight322.35 g/mol
Exact Mass322.09
IUPAC Name2,4-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
SMILESCC1CC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C14H17F3O3S/c1-10-9-13(2,6-7-20-10)21(18,19)12-5-3-4-11(8-12)14(15,16)17/h3-5,8,10H,6-7,9H2,1-2H3
InChIKeyZMNXPGLCKUJBDA-UHFFFAOYSA-N
XLogP3.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 24785396
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CID 58678947
3-[2-[3-(Trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutan-1-ol
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8-Fluoro-8-(3-(trifluoromethyl)phenylsulfonyl)-1,4-dioxaspiro[4.5]decane
CID 67054725
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CID 67054760

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The IUPAC name of 2,4-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane (CID 118445107) is 2,4-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane.
What is the SMILES notation for 2,4-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The canonical SMILES for 2,4-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane is CC1CC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1.
What is the InChIKey of 2,4-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The InChIKey is ZMNXPGLCKUJBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O3S/c1-10-9-13(2,6-7-20-10)21(18,19)12-5-3-4-11(8-12)14(15,16)17/h3-5,8,10H,6-7,9H2,1-2H3.
What are the key properties of 2,4-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
2,4-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane has a molecular weight of 322.35 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane is sourced from PubChem (CID 118445107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).