3-(benzenesulfonyl)-2-ethoxy-3-ethynyl-4-methylidene-2-(trifluoromethyl)oxolane

C16H15F3O4S — CID 101011736

IUPAC3-(benzenesulfonyl)-2-ethoxy-3-ethynyl-4-methylidene-2-(trifluoromethyl)oxolane
SMILESC#CC1(S(=O)(=O)c2ccccc2)C(=C)COC1(OCC)C(F)(F)F
InChIInChI=1S/C16H15F3O4S/c1-4-14(24(20,21)13-9-7-6-8-10-13)12(3)11-23-15(14,22-5-2)16(17,18)19/h1,6-10H,3,5,11H2,2H3
InChIKeyKZOFSXPWCWJGPI-UHFFFAOYSA-N
MW360.35 g/mol
LogP2.71
Rot. Bonds4

About 3-(benzenesulfonyl)-2-ethoxy-3-ethynyl-4-methylidene-2-(trifluoromethyl)oxolane

3-(benzenesulfonyl)-2-ethoxy-3-ethynyl-4-methylidene-2-(trifluoromethyl)oxolane (PubChem CID 101011736) has the molecular formula C16H15F3O4S and a molecular weight of 360.35 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-2-ethoxy-3-ethynyl-4-methylidene-2-(trifluoromethyl)oxolane.

Molecular Properties

Compound Name3-(benzenesulfonyl)-2-ethoxy-3-ethynyl-4-methylidene-2-(trifluoromethyl)oxolane
PubChem CID101011736
Molecular FormulaC16H15F3O4S
Molecular Weight360.35 g/mol
Exact Mass360.06
IUPAC Name3-(benzenesulfonyl)-2-ethoxy-3-ethynyl-4-methylidene-2-(trifluoromethyl)oxolane
SMILESC#CC1(S(=O)(=O)c2ccccc2)C(=C)COC1(OCC)C(F)(F)F
InChIInChI=1S/C16H15F3O4S/c1-4-14(24(20,21)13-9-7-6-8-10-13)12(3)11-23-15(14,22-5-2)16(17,18)19/h1,6-10H,3,5,11H2,2H3
InChIKeyKZOFSXPWCWJGPI-UHFFFAOYSA-N
XLogP2.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.35
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(Benzenesulfonylmethyl)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-5,5-dimethyl-2-(trifluoromethyl)furan
CID 10503448
(2S,3S)-3-(benzenesulfonyl)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-4-methylidene-2-(trifluoromethyl)-1-oxaspiro[4.5]decane
CID 10528868
(2S,3S)-3-(benzenesulfonyl)-2-ethoxy-5,5-dimethyl-4-methylidene-2-(1,1,2,2,2-pentafluoroethyl)-3-(2-phenylethynyl)oxolane
CID 10529808
(2S,3S)-3-(benzenesulfonyl)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-5,5-dimethyl-4-methylidene-2-(trifluoromethyl)oxolane
CID 10551269
(2-Ethoxy-1,1,1-trifluoro-2-methoxy-6,6-dimethylhepta-3,4-dien-3-yl)sulfonylbenzene
CID 10572591
(2S,3S)-3-(benzenesulfonyl)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-4-methylidene-2-(trifluoromethyl)oxolane
CID 10621828
(2S,3S)-3-(benzenesulfonyl)-2-ethoxy-4-methylidene-3-(2-phenylethynyl)-2-(trifluoromethyl)-1-oxaspiro[4.5]decane
CID 10625324
(2S,3S)-3-(benzenesulfonyl)-2-ethoxy-5,5-dimethyl-4-methylidene-3-(2-phenylethynyl)-2-(trifluoromethyl)oxolane
CID 10647818
(2S,3S,4Z)-3-(benzenesulfonyl)-4-benzylidene-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-2-(trifluoromethyl)oxolane
CID 10648834
(2S,3S)-3-(benzenesulfonyl)-2-ethoxy-4-methylidene-2-(1,1,2,2,2-pentafluoroethyl)-3-(2-phenylethynyl)-1-oxaspiro[4.5]decane
CID 10650387
(2S,3S)-3-(benzenesulfonyl)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-4-methylidene-2-(trifluoromethyl)-1-oxaspiro[4.11]hexadecane
CID 10650674
(2-Ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-prop-2-enoxyhepta-3,4-dien-3-yl)sulfonylbenzene
CID 10716908

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-2-ethoxy-3-ethynyl-4-methylidene-2-(trifluoromethyl)oxolane?
The IUPAC name of 3-(benzenesulfonyl)-2-ethoxy-3-ethynyl-4-methylidene-2-(trifluoromethyl)oxolane (CID 101011736) is 3-(benzenesulfonyl)-2-ethoxy-3-ethynyl-4-methylidene-2-(trifluoromethyl)oxolane.
What is the SMILES notation for 3-(benzenesulfonyl)-2-ethoxy-3-ethynyl-4-methylidene-2-(trifluoromethyl)oxolane?
The canonical SMILES for 3-(benzenesulfonyl)-2-ethoxy-3-ethynyl-4-methylidene-2-(trifluoromethyl)oxolane is C#CC1(S(=O)(=O)c2ccccc2)C(=C)COC1(OCC)C(F)(F)F.
What is the InChIKey of 3-(benzenesulfonyl)-2-ethoxy-3-ethynyl-4-methylidene-2-(trifluoromethyl)oxolane?
The InChIKey is KZOFSXPWCWJGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3O4S/c1-4-14(24(20,21)13-9-7-6-8-10-13)12(3)11-23-15(14,22-5-2)16(17,18)19/h1,6-10H,3,5,11H2,2H3.
What are the key properties of 3-(benzenesulfonyl)-2-ethoxy-3-ethynyl-4-methylidene-2-(trifluoromethyl)oxolane?
3-(benzenesulfonyl)-2-ethoxy-3-ethynyl-4-methylidene-2-(trifluoromethyl)oxolane has a molecular weight of 360.35 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-2-ethoxy-3-ethynyl-4-methylidene-2-(trifluoromethyl)oxolane is sourced from PubChem (CID 101011736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).