4-(benzenesulfonylmethyl)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-5,5-dimethyl-2-(trifluoromethyl)furan

C22H27F3O4S — CID 10503448

IUPAC4-(benzenesulfonylmethyl)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-5,5-dimethyl-2-(trifluoromethyl)furan
SMILESCCOC1(C(F)(F)F)OC(C)(C)C(CS(=O)(=O)c2ccccc2)=C1C#CC(C)(C)C
InChIInChI=1S/C22H27F3O4S/c1-7-28-21(22(23,24)25)17(13-14-19(2,3)4)18(20(5,6)29-21)15-30(26,27)16-11-9-8-10-12-16/h8-12H,7,15H2,1-6H3
InChIKeyLFSNUYIHPLBUSF-UHFFFAOYSA-N
MW444.52 g/mol
LogP4.91
Rot. Bonds5

About 4-(benzenesulfonylmethyl)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-5,5-dimethyl-2-(trifluoromethyl)furan

4-(benzenesulfonylmethyl)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-5,5-dimethyl-2-(trifluoromethyl)furan (PubChem CID 10503448) has the molecular formula C22H27F3O4S and a molecular weight of 444.52 g/mol. Its IUPAC name is 4-(benzenesulfonylmethyl)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-5,5-dimethyl-2-(trifluoromethyl)furan.

Molecular Properties

Compound Name4-(benzenesulfonylmethyl)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-5,5-dimethyl-2-(trifluoromethyl)furan
PubChem CID10503448
Molecular FormulaC22H27F3O4S
Molecular Weight444.52 g/mol
Exact Mass444.16
IUPAC Name4-(benzenesulfonylmethyl)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-5,5-dimethyl-2-(trifluoromethyl)furan
SMILESCCOC1(C(F)(F)F)OC(C)(C)C(CS(=O)(=O)c2ccccc2)=C1C#CC(C)(C)C
InChIInChI=1S/C22H27F3O4S/c1-7-28-21(22(23,24)25)17(13-14-19(2,3)4)18(20(5,6)29-21)15-30(26,27)16-11-9-8-10-12-16/h8-12H,7,15H2,1-6H3
InChIKeyLFSNUYIHPLBUSF-UHFFFAOYSA-N
XLogP4.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(benzenesulfonylmethyl)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-5,5-dimethyl-2-(trifluoromethyl)furan with MolForge

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

Launch Full Analysis

Related Compounds

(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-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)-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-[(2-methylpropan-2-yl)oxy]hepta-3,4-dien-3-yl]sulfonylbenzene
CID 10694136
(2-Ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-prop-2-enoxyhepta-3,4-dien-3-yl)sulfonylbenzene
CID 10716908
(2-Ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-prop-2-ynoxyhepta-3,4-dien-3-yl)sulfonylbenzene
CID 10788038
(2-Ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-propan-2-yloxyhepta-3,4-dien-3-yl)sulfonylbenzene
CID 10812076
(2S,3S)-3-(benzenesulfonyl)-2-ethoxy-3-hex-1-ynyl-5,5-dimethyl-4-methylidene-2-(trifluoromethyl)oxolane
CID 11797551
3-(Benzenesulfonyl)-2-ethoxy-3-ethynyl-4-methylidene-2-(trifluoromethyl)oxolane
CID 101011736

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonylmethyl)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-5,5-dimethyl-2-(trifluoromethyl)furan?
The IUPAC name of 4-(benzenesulfonylmethyl)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-5,5-dimethyl-2-(trifluoromethyl)furan (CID 10503448) is 4-(benzenesulfonylmethyl)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-5,5-dimethyl-2-(trifluoromethyl)furan.
What is the SMILES notation for 4-(benzenesulfonylmethyl)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-5,5-dimethyl-2-(trifluoromethyl)furan?
The canonical SMILES for 4-(benzenesulfonylmethyl)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-5,5-dimethyl-2-(trifluoromethyl)furan is CCOC1(C(F)(F)F)OC(C)(C)C(CS(=O)(=O)c2ccccc2)=C1C#CC(C)(C)C.
What is the InChIKey of 4-(benzenesulfonylmethyl)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-5,5-dimethyl-2-(trifluoromethyl)furan?
The InChIKey is LFSNUYIHPLBUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3O4S/c1-7-28-21(22(23,24)25)17(13-14-19(2,3)4)18(20(5,6)29-21)15-30(26,27)16-11-9-8-10-12-16/h8-12H,7,15H2,1-6H3.
What are the key properties of 4-(benzenesulfonylmethyl)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-5,5-dimethyl-2-(trifluoromethyl)furan?
4-(benzenesulfonylmethyl)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-5,5-dimethyl-2-(trifluoromethyl)furan has a molecular weight of 444.52 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonylmethyl)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-5,5-dimethyl-2-(trifluoromethyl)furan is sourced from PubChem (CID 10503448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).