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

C20H25F3O4S — CID 10716908

IUPAC(2-ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-prop-2-enoxyhepta-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/C20H25F3O4S/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/h6,8-12,14H,1,7,15H2,2-5H3
InChIKeyDISQFEULHGZZBW-UHFFFAOYSA-N
MW418.48 g/mol
LogP5.04
Rot. Bonds8

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

(2-ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-prop-2-enoxyhepta-3,4-dien-3-yl)sulfonylbenzene (PubChem CID 10716908) has the molecular formula C20H25F3O4S and a molecular weight of 418.48 g/mol. Its IUPAC name is (2-ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-prop-2-enoxyhepta-3,4-dien-3-yl)sulfonylbenzene.

Molecular Properties

Compound Name(2-ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-prop-2-enoxyhepta-3,4-dien-3-yl)sulfonylbenzene
PubChem CID10716908
Molecular FormulaC20H25F3O4S
Molecular Weight418.48 g/mol
Exact Mass418.14
IUPAC Name(2-ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-prop-2-enoxyhepta-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/C20H25F3O4S/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/h6,8-12,14H,1,7,15H2,2-5H3
InChIKeyDISQFEULHGZZBW-UHFFFAOYSA-N
XLogP5.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.48
LogP ≤ 55.04
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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[(E)-3-fluoro-4,4,4-trimethoxybut-2-enyl]sulfonylbenzene
CID 68112744
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3,3,3-Triethoxypropylsulfonylbenzene
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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
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Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-prop-2-enoxyhepta-3,4-dien-3-yl)sulfonylbenzene?
The IUPAC name of (2-ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-prop-2-enoxyhepta-3,4-dien-3-yl)sulfonylbenzene (CID 10716908) is (2-ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-prop-2-enoxyhepta-3,4-dien-3-yl)sulfonylbenzene.
What is the SMILES notation for (2-ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-prop-2-enoxyhepta-3,4-dien-3-yl)sulfonylbenzene?
The canonical SMILES for (2-ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-prop-2-enoxyhepta-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-enoxyhepta-3,4-dien-3-yl)sulfonylbenzene?
The InChIKey is DISQFEULHGZZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3O4S/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/h6,8-12,14H,1,7,15H2,2-5H3.
What are the key properties of (2-ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-prop-2-enoxyhepta-3,4-dien-3-yl)sulfonylbenzene?
(2-ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-prop-2-enoxyhepta-3,4-dien-3-yl)sulfonylbenzene has a molecular weight of 418.48 g/mol, XLogP of 5.04, 8 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-enoxyhepta-3,4-dien-3-yl)sulfonylbenzene is sourced from PubChem (CID 10716908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).