[2-ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-[(2-methylpropan-2-yl)oxy]hepta-3,4-dien-3-yl]sulfonylbenzene

C21H29F3O4S — CID 10694136

IUPAC[2-ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-[(2-methylpropan-2-yl)oxy]hepta-3,4-dien-3-yl]sulfonylbenzene
SMILESCCOC(OC(C)(C)C)(C(=C=CC(C)(C)C)S(=O)(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C21H29F3O4S/c1-8-27-20(21(22,23)24,28-19(5,6)7)17(14-15-18(2,3)4)29(25,26)16-12-10-9-11-13-16/h9-13,15H,8H2,1-7H3
InChIKeyOUDVVUMOWBEXAA-UHFFFAOYSA-N
MW434.52 g/mol
LogP5.66
Rot. Bonds6

About [2-ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-[(2-methylpropan-2-yl)oxy]hepta-3,4-dien-3-yl]sulfonylbenzene

[2-ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-[(2-methylpropan-2-yl)oxy]hepta-3,4-dien-3-yl]sulfonylbenzene (PubChem CID 10694136) has the molecular formula C21H29F3O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is [2-ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-[(2-methylpropan-2-yl)oxy]hepta-3,4-dien-3-yl]sulfonylbenzene.

Molecular Properties

Compound Name[2-ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-[(2-methylpropan-2-yl)oxy]hepta-3,4-dien-3-yl]sulfonylbenzene
PubChem CID10694136
Molecular FormulaC21H29F3O4S
Molecular Weight434.52 g/mol
Exact Mass434.17
IUPAC Name[2-ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-[(2-methylpropan-2-yl)oxy]hepta-3,4-dien-3-yl]sulfonylbenzene
SMILESCCOC(OC(C)(C)C)(C(=C=CC(C)(C)C)S(=O)(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C21H29F3O4S/c1-8-27-20(21(22,23)24,28-19(5,6)7)17(14-15-18(2,3)4)29(25,26)16-12-10-9-11-13-16/h9-13,15H,8H2,1-7H3
InChIKeyOUDVVUMOWBEXAA-UHFFFAOYSA-N
XLogP5.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.52
LogP ≤ 55.66
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

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Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-[(2-methylpropan-2-yl)oxy]hepta-3,4-dien-3-yl]sulfonylbenzene?
The IUPAC name of [2-ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-[(2-methylpropan-2-yl)oxy]hepta-3,4-dien-3-yl]sulfonylbenzene (CID 10694136) is [2-ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-[(2-methylpropan-2-yl)oxy]hepta-3,4-dien-3-yl]sulfonylbenzene.
What is the SMILES notation for [2-ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-[(2-methylpropan-2-yl)oxy]hepta-3,4-dien-3-yl]sulfonylbenzene?
The canonical SMILES for [2-ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-[(2-methylpropan-2-yl)oxy]hepta-3,4-dien-3-yl]sulfonylbenzene is CCOC(OC(C)(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-[(2-methylpropan-2-yl)oxy]hepta-3,4-dien-3-yl]sulfonylbenzene?
The InChIKey is OUDVVUMOWBEXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3O4S/c1-8-27-20(21(22,23)24,28-19(5,6)7)17(14-15-18(2,3)4)29(25,26)16-12-10-9-11-13-16/h9-13,15H,8H2,1-7H3.
What are the key properties of [2-ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-[(2-methylpropan-2-yl)oxy]hepta-3,4-dien-3-yl]sulfonylbenzene?
[2-ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-[(2-methylpropan-2-yl)oxy]hepta-3,4-dien-3-yl]sulfonylbenzene has a molecular weight of 434.52 g/mol, XLogP of 5.66, 6 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-[(2-methylpropan-2-yl)oxy]hepta-3,4-dien-3-yl]sulfonylbenzene is sourced from PubChem (CID 10694136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).