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

C18H23F3O3S2 — CID 10501605

IUPAC(2-ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-methylsulfanylhepta-3,4-dien-3-yl)sulfonylbenzene
SMILESCCOC(SC)(C(=C=CC(C)(C)C)S(=O)(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H23F3O3S2/c1-6-24-17(25-5,18(19,20)21)15(12-13-16(2,3)4)26(22,23)14-10-8-7-9-11-14/h7-11,13H,6H2,1-5H3
InChIKeyPBBPLAHDKRZEDI-UHFFFAOYSA-N
MW408.51 g/mol
LogP5.20
Rot. Bonds6

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

(2-ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-methylsulfanylhepta-3,4-dien-3-yl)sulfonylbenzene (PubChem CID 10501605) has the molecular formula C18H23F3O3S2 and a molecular weight of 408.51 g/mol. Its IUPAC name is (2-ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-methylsulfanylhepta-3,4-dien-3-yl)sulfonylbenzene.

Molecular Properties

Compound Name(2-ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-methylsulfanylhepta-3,4-dien-3-yl)sulfonylbenzene
PubChem CID10501605
Molecular FormulaC18H23F3O3S2
Molecular Weight408.51 g/mol
Exact Mass408.10
IUPAC Name(2-ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-methylsulfanylhepta-3,4-dien-3-yl)sulfonylbenzene
SMILESCCOC(SC)(C(=C=CC(C)(C)C)S(=O)(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H23F3O3S2/c1-6-24-17(25-5,18(19,20)21)15(12-13-16(2,3)4)26(22,23)14-10-8-7-9-11-14/h7-11,13H,6H2,1-5H3
InChIKeyPBBPLAHDKRZEDI-UHFFFAOYSA-N
XLogP5.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.51
LogP ≤ 55.20
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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CID 134935624
2,2-Dimethylpropoxy-methyl-phenylsulfanium;trifluoromethanesulfonate
CID 176442748
2-Prop-2-enoxyprop-2-enylsulfonylbenzene
CID 12808968
2,2,2-Trifluoroethyl 2-phenylsulfanylethanesulfonate
CID 4247712
[(E)-2-ethoxy-3,3,4,4,4-pentafluorobut-1-enyl]sulfonylbenzene
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[(E)-2-ethoxy-3,3,3-trifluoroprop-1-enyl]sulfonylbenzene
CID 10660370
3-Ethoxy-1-phenylthiolan-1-ium;trifluoromethanesulfonate
CID 18350161
1-Phenyl-3-propoxythiolan-1-ium;trifluoromethanesulfonate
CID 18350216
Rac-2-benzenesulfonyl-2-methyl-3-trifluoromethyl-oxirane
CID 21100322
(1-Phenyl-3-propoxythiolan-1-yl) trifluoromethanesulfonate
CID 57290541
(3-Ethoxy-1-phenylthiolan-1-yl) trifluoromethanesulfonate
CID 57298828
[[1,1-Difluoro-2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-oxido-oxo-phenyl-lambda6-sulfanyl]oxy-diphenylsulfanium
CID 58112882

Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-methylsulfanylhepta-3,4-dien-3-yl)sulfonylbenzene?
The IUPAC name of (2-ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-methylsulfanylhepta-3,4-dien-3-yl)sulfonylbenzene (CID 10501605) is (2-ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-methylsulfanylhepta-3,4-dien-3-yl)sulfonylbenzene.
What is the SMILES notation for (2-ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-methylsulfanylhepta-3,4-dien-3-yl)sulfonylbenzene?
The canonical SMILES for (2-ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-methylsulfanylhepta-3,4-dien-3-yl)sulfonylbenzene is CCOC(SC)(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-methylsulfanylhepta-3,4-dien-3-yl)sulfonylbenzene?
The InChIKey is PBBPLAHDKRZEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3O3S2/c1-6-24-17(25-5,18(19,20)21)15(12-13-16(2,3)4)26(22,23)14-10-8-7-9-11-14/h7-11,13H,6H2,1-5H3.
What are the key properties of (2-ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-methylsulfanylhepta-3,4-dien-3-yl)sulfonylbenzene?
(2-ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-methylsulfanylhepta-3,4-dien-3-yl)sulfonylbenzene has a molecular weight of 408.51 g/mol, XLogP of 5.20, 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-methylsulfanylhepta-3,4-dien-3-yl)sulfonylbenzene is sourced from PubChem (CID 10501605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).