(2-ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-prop-2-ynoxyhepta-3,4-dien-3-yl)sulfonylbenzene

C20H23F3O4S — CID 10788038

IUPAC(2-ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-prop-2-ynoxyhepta-3,4-dien-3-yl)sulfonylbenzene
SMILESC#CCOC(OCC)(C(=C=CC(C)(C)C)S(=O)(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H23F3O4S/c1-6-15-27-19(26-7-2,20(21,22)23)17(13-14-18(3,4)5)28(24,25)16-11-9-8-10-12-16/h1,8-12,14H,7,15H2,2-5H3
InChIKeyPFPCPXNQVYUWTO-UHFFFAOYSA-N
MW416.46 g/mol
LogP4.49
Rot. Bonds7

About (2-ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-prop-2-ynoxyhepta-3,4-dien-3-yl)sulfonylbenzene

(2-ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-prop-2-ynoxyhepta-3,4-dien-3-yl)sulfonylbenzene (PubChem CID 10788038) has the molecular formula C20H23F3O4S and a molecular weight of 416.46 g/mol. Its IUPAC name is (2-ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-prop-2-ynoxyhepta-3,4-dien-3-yl)sulfonylbenzene.

Molecular Properties

Compound Name(2-ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-prop-2-ynoxyhepta-3,4-dien-3-yl)sulfonylbenzene
PubChem CID10788038
Molecular FormulaC20H23F3O4S
Molecular Weight416.46 g/mol
Exact Mass416.13
IUPAC Name(2-ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-prop-2-ynoxyhepta-3,4-dien-3-yl)sulfonylbenzene
SMILESC#CCOC(OCC)(C(=C=CC(C)(C)C)S(=O)(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H23F3O4S/c1-6-15-27-19(26-7-2,20(21,22)23)17(13-14-18(3,4)5)28(24,25)16-11-9-8-10-12-16/h1,8-12,14H,7,15H2,2-5H3
InChIKeyPFPCPXNQVYUWTO-UHFFFAOYSA-N
XLogP4.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(E,3S)-3-(ethoxymethoxy)hept-1-en-6-ynyl]sulfonylbenzene
CID 11174306
(2-Ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-methylsulfanylhepta-3,4-dien-3-yl)sulfonylbenzene
CID 10501605
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-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
[(E)-2-ethoxy-1,1,1-trifluoro-6,6-dimethylhept-2-en-4-yn-3-yl]sulfonylbenzene
CID 10618503
(2S,3S)-3-(benzenesulfonyl)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-4-methylidene-2-(trifluoromethyl)oxolane
CID 10621828
[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-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
(3,3-Diethoxy-1,1-difluoropropyl)sulfonylbenzene
CID 16744211

Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-prop-2-ynoxyhepta-3,4-dien-3-yl)sulfonylbenzene?
The IUPAC name of (2-ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-prop-2-ynoxyhepta-3,4-dien-3-yl)sulfonylbenzene (CID 10788038) is (2-ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-prop-2-ynoxyhepta-3,4-dien-3-yl)sulfonylbenzene.
What is the SMILES notation for (2-ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-prop-2-ynoxyhepta-3,4-dien-3-yl)sulfonylbenzene?
The canonical SMILES for (2-ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-prop-2-ynoxyhepta-3,4-dien-3-yl)sulfonylbenzene is C#CCOC(OCC)(C(=C=CC(C)(C)C)S(=O)(=O)c1ccccc1)C(F)(F)F.
What is the InChIKey of (2-ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-prop-2-ynoxyhepta-3,4-dien-3-yl)sulfonylbenzene?
The InChIKey is PFPCPXNQVYUWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3O4S/c1-6-15-27-19(26-7-2,20(21,22)23)17(13-14-18(3,4)5)28(24,25)16-11-9-8-10-12-16/h1,8-12,14H,7,15H2,2-5H3.
What are the key properties of (2-ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-prop-2-ynoxyhepta-3,4-dien-3-yl)sulfonylbenzene?
(2-ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-prop-2-ynoxyhepta-3,4-dien-3-yl)sulfonylbenzene has a molecular weight of 416.46 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-prop-2-ynoxyhepta-3,4-dien-3-yl)sulfonylbenzene is sourced from PubChem (CID 10788038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).