(2-ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-propan-2-yloxyhepta-3,4-dien-3-yl)sulfonylbenzene

C20H27F3O4S — CID 10812076

IUPAC(2-ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-propan-2-yloxyhepta-3,4-dien-3-yl)sulfonylbenzene
SMILESCCOC(OC(C)C)(C(=C=CC(C)(C)C)S(=O)(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H27F3O4S/c1-7-26-19(20(21,22)23,27-15(2)3)17(13-14-18(4,5)6)28(24,25)16-11-9-8-10-12-16/h8-12,14-15H,7H2,1-6H3
InChIKeyCIQGLUHZFFKJCG-UHFFFAOYSA-N
MW420.49 g/mol
LogP5.27
Rot. Bonds7

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

(2-ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-propan-2-yloxyhepta-3,4-dien-3-yl)sulfonylbenzene (PubChem CID 10812076) has the molecular formula C20H27F3O4S and a molecular weight of 420.49 g/mol. Its IUPAC name is (2-ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-propan-2-yloxyhepta-3,4-dien-3-yl)sulfonylbenzene.

Molecular Properties

Compound Name(2-ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-propan-2-yloxyhepta-3,4-dien-3-yl)sulfonylbenzene
PubChem CID10812076
Molecular FormulaC20H27F3O4S
Molecular Weight420.49 g/mol
Exact Mass420.16
IUPAC Name(2-ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-propan-2-yloxyhepta-3,4-dien-3-yl)sulfonylbenzene
SMILESCCOC(OC(C)C)(C(=C=CC(C)(C)C)S(=O)(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H27F3O4S/c1-7-26-19(20(21,22)23,27-15(2)3)17(13-14-18(4,5)6)28(24,25)16-11-9-8-10-12-16/h8-12,14-15H,7H2,1-6H3
InChIKeyCIQGLUHZFFKJCG-UHFFFAOYSA-N
XLogP5.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.49
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,4-Difluoro-4-(phenylsulfonyl)butyl methyl carbonate
CID 163297775
[(Z)-3-fluoro-4,4,4-trimethoxybut-2-enyl]sulfonylbenzene
CID 14043451
Tert-butyl (1-phenylthiolan-1-ium-3-yl) carbonate;trifluoromethanesulfonate
CID 18350122
3-(Methoxymethoxy)-1-phenylthiolan-1-ium;trifluoromethanesulfonate
CID 18350131
3-(1-Methoxyethoxy)-1-phenylthiolan-1-ium;trifluoromethanesulfonate
CID 18350134
3-(Ethoxymethoxy)-1-phenylthiolan-1-ium;trifluoromethanesulfonate
CID 18350136
(3-Fluoro-4,4,4-trimethoxybut-2-enyl)sulfonylbenzene
CID 54522101
[(E)-3-fluoro-4,4,4-trimethoxybut-2-enyl]sulfonylbenzene
CID 68112744
1,1,2,2-Tetrafluoro-4-[1-(2-methylprop-2-enoxy)ethoxy]butane-1-sulfonate;triphenylsulfanium
CID 87400716
(5E,6Z)-5-[1-(4-fluorophenyl)sulfonyl-2-methoxypropylidene]-2-methylsulfonyl-6-prop-2-enylidenecyclohexa-1,3-diene
CID 141913248
[(E)-4-(benzenesulfonyl)but-3-en-2-yl] ethyl carbonate
CID 10493298
[(E)-3-(2-methoxyethoxymethoxy)-4-methylpent-1-enyl]sulfonylbenzene
CID 15935897

Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-propan-2-yloxyhepta-3,4-dien-3-yl)sulfonylbenzene?
The IUPAC name of (2-ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-propan-2-yloxyhepta-3,4-dien-3-yl)sulfonylbenzene (CID 10812076) is (2-ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-propan-2-yloxyhepta-3,4-dien-3-yl)sulfonylbenzene.
What is the SMILES notation for (2-ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-propan-2-yloxyhepta-3,4-dien-3-yl)sulfonylbenzene?
The canonical SMILES for (2-ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-propan-2-yloxyhepta-3,4-dien-3-yl)sulfonylbenzene is CCOC(OC(C)C)(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-propan-2-yloxyhepta-3,4-dien-3-yl)sulfonylbenzene?
The InChIKey is CIQGLUHZFFKJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3O4S/c1-7-26-19(20(21,22)23,27-15(2)3)17(13-14-18(4,5)6)28(24,25)16-11-9-8-10-12-16/h8-12,14-15H,7H2,1-6H3.
What are the key properties of (2-ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-propan-2-yloxyhepta-3,4-dien-3-yl)sulfonylbenzene?
(2-ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-propan-2-yloxyhepta-3,4-dien-3-yl)sulfonylbenzene has a molecular weight of 420.49 g/mol, XLogP of 5.27, 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-propan-2-yloxyhepta-3,4-dien-3-yl)sulfonylbenzene is sourced from PubChem (CID 10812076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).