(2-ethoxy-1,1,1-trifluoro-2-methoxy-6,6-dimethylhepta-3,4-dien-3-yl)sulfonylbenzene

C18H23F3O4S — CID 10572591

IUPAC(2-ethoxy-1,1,1-trifluoro-2-methoxy-6,6-dimethylhepta-3,4-dien-3-yl)sulfonylbenzene
SMILESCCOC(OC)(C(=C=CC(C)(C)C)S(=O)(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H23F3O4S/c1-6-25-17(24-5,18(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
InChIKeyJECQKJDBZVCJOC-UHFFFAOYSA-N
MW392.44 g/mol
LogP4.49
Rot. Bonds6

About (2-ethoxy-1,1,1-trifluoro-2-methoxy-6,6-dimethylhepta-3,4-dien-3-yl)sulfonylbenzene

(2-ethoxy-1,1,1-trifluoro-2-methoxy-6,6-dimethylhepta-3,4-dien-3-yl)sulfonylbenzene (PubChem CID 10572591) has the molecular formula C18H23F3O4S and a molecular weight of 392.44 g/mol. Its IUPAC name is (2-ethoxy-1,1,1-trifluoro-2-methoxy-6,6-dimethylhepta-3,4-dien-3-yl)sulfonylbenzene.

Molecular Properties

Compound Name(2-ethoxy-1,1,1-trifluoro-2-methoxy-6,6-dimethylhepta-3,4-dien-3-yl)sulfonylbenzene
PubChem CID10572591
Molecular FormulaC18H23F3O4S
Molecular Weight392.44 g/mol
Exact Mass392.13
IUPAC Name(2-ethoxy-1,1,1-trifluoro-2-methoxy-6,6-dimethylhepta-3,4-dien-3-yl)sulfonylbenzene
SMILESCCOC(OC)(C(=C=CC(C)(C)C)S(=O)(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H23F3O4S/c1-6-25-17(24-5,18(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
InChIKeyJECQKJDBZVCJOC-UHFFFAOYSA-N
XLogP4.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
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'}

Analyze (2-ethoxy-1,1,1-trifluoro-2-methoxy-6,6-dimethylhepta-3,4-dien-3-yl)sulfonylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,4-Difluoro-4-(phenylsulfonyl)butyl methyl carbonate
CID 163297775
[(Z)-3-fluoro-4,4,4-trimethoxybut-2-enyl]sulfonylbenzene
CID 14043451
(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
1,1-Difluoro-2-(3-methylbuta-1,3-dien-2-yloxy)ethanesulfonate;triphenylsulfanium
CID 160386182
3,3,3-Triethoxypropylsulfonylbenzene
CID 2733117
(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
[(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

Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-1,1,1-trifluoro-2-methoxy-6,6-dimethylhepta-3,4-dien-3-yl)sulfonylbenzene?
The IUPAC name of (2-ethoxy-1,1,1-trifluoro-2-methoxy-6,6-dimethylhepta-3,4-dien-3-yl)sulfonylbenzene (CID 10572591) is (2-ethoxy-1,1,1-trifluoro-2-methoxy-6,6-dimethylhepta-3,4-dien-3-yl)sulfonylbenzene.
What is the SMILES notation for (2-ethoxy-1,1,1-trifluoro-2-methoxy-6,6-dimethylhepta-3,4-dien-3-yl)sulfonylbenzene?
The canonical SMILES for (2-ethoxy-1,1,1-trifluoro-2-methoxy-6,6-dimethylhepta-3,4-dien-3-yl)sulfonylbenzene is CCOC(OC)(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-2-methoxy-6,6-dimethylhepta-3,4-dien-3-yl)sulfonylbenzene?
The InChIKey is JECQKJDBZVCJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3O4S/c1-6-25-17(24-5,18(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-2-methoxy-6,6-dimethylhepta-3,4-dien-3-yl)sulfonylbenzene?
(2-ethoxy-1,1,1-trifluoro-2-methoxy-6,6-dimethylhepta-3,4-dien-3-yl)sulfonylbenzene has a molecular weight of 392.44 g/mol, XLogP of 4.49, 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-2-methoxy-6,6-dimethylhepta-3,4-dien-3-yl)sulfonylbenzene is sourced from PubChem (CID 10572591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).