[(2Z,4E)-4-ethyl-1,1,2-trifluorohexa-2,4-dien-3-yl] 4-methylbenzenesulfonate

C15H17F3O3S — CID 10969683

IUPAC[(2Z,4E)-4-ethyl-1,1,2-trifluorohexa-2,4-dien-3-yl] 4-methylbenzenesulfonate
SMILESC/C=C(CC)/C(OS(=O)(=O)c1ccc(C)cc1)=C(/F)C(F)F
InChIInChI=1S/C15H17F3O3S/c1-4-11(5-2)14(13(16)15(17)18)21-22(19,20)12-8-6-10(3)7-9-12/h4,6-9,15H,5H2,1-3H3/b11-4+,14-13-
InChIKeyVCMVLLVUZJFZOX-OBGXGDGJSA-N
MW334.36 g/mol
LogP4.50
Rot. Bonds6

About [(2Z,4E)-4-ethyl-1,1,2-trifluorohexa-2,4-dien-3-yl] 4-methylbenzenesulfonate

[(2Z,4E)-4-ethyl-1,1,2-trifluorohexa-2,4-dien-3-yl] 4-methylbenzenesulfonate (PubChem CID 10969683) has the molecular formula C15H17F3O3S and a molecular weight of 334.36 g/mol. Its IUPAC name is [(2Z,4E)-4-ethyl-1,1,2-trifluorohexa-2,4-dien-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2Z,4E)-4-ethyl-1,1,2-trifluorohexa-2,4-dien-3-yl] 4-methylbenzenesulfonate
PubChem CID10969683
Molecular FormulaC15H17F3O3S
Molecular Weight334.36 g/mol
Exact Mass334.09
IUPAC Name[(2Z,4E)-4-ethyl-1,1,2-trifluorohexa-2,4-dien-3-yl] 4-methylbenzenesulfonate
SMILESC/C=C(CC)/C(OS(=O)(=O)c1ccc(C)cc1)=C(/F)C(F)F
InChIInChI=1S/C15H17F3O3S/c1-4-11(5-2)14(13(16)15(17)18)21-22(19,20)12-8-6-10(3)7-9-12/h4,6-9,15H,5H2,1-3H3/b11-4+,14-13-
InChIKeyVCMVLLVUZJFZOX-OBGXGDGJSA-N
XLogP4.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2,3,3-trifluoroprop-1-enyl 4-methylbenzenesulfonate
CID 85308567
(4-methylphenyl)sulfonyl (2R)-2-aminobutanoate
CID 175192031
(4-methylphenyl)sulfonyl pentanoate;hydrate
CID 89388838
1-(4-methylphenyl)sulfonyloxydec-1-enyl 4-methylbenzenesulfonate
CID 135012880
bis-(4-methylphenyl)sulfonyl 2,3-dihydroxybutanedioate
CID 12943950
(4-methylphenyl)sulfonyl 2-hydroxyacetate
CID 154101157
(4-methylphenyl)sulfonyl prop-2-enoate
CID 54186865
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
1,1,1,3,3-pentafluoropropan-2-yl 4-methylbenzenesulfonate;sulfo ethanesulfonate
CID 160630375
(2S)-2-fluorooctan-1-ol;4-methylbenzenesulfonic acid
CID 71352221
[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 168719745
[ethyl(hydroxy)-λ3-iodanyl] 4-methylbenzenesulfonate
CID 11727627

Frequently Asked Questions

What is the IUPAC name of [(2Z,4E)-4-ethyl-1,1,2-trifluorohexa-2,4-dien-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2Z,4E)-4-ethyl-1,1,2-trifluorohexa-2,4-dien-3-yl] 4-methylbenzenesulfonate (CID 10969683) is [(2Z,4E)-4-ethyl-1,1,2-trifluorohexa-2,4-dien-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2Z,4E)-4-ethyl-1,1,2-trifluorohexa-2,4-dien-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2Z,4E)-4-ethyl-1,1,2-trifluorohexa-2,4-dien-3-yl] 4-methylbenzenesulfonate is C/C=C(CC)/C(OS(=O)(=O)c1ccc(C)cc1)=C(/F)C(F)F.
What is the InChIKey of [(2Z,4E)-4-ethyl-1,1,2-trifluorohexa-2,4-dien-3-yl] 4-methylbenzenesulfonate?
The InChIKey is VCMVLLVUZJFZOX-OBGXGDGJSA-N. The full InChI is InChI=1S/C15H17F3O3S/c1-4-11(5-2)14(13(16)15(17)18)21-22(19,20)12-8-6-10(3)7-9-12/h4,6-9,15H,5H2,1-3H3/b11-4+,14-13-.
What are the key properties of [(2Z,4E)-4-ethyl-1,1,2-trifluorohexa-2,4-dien-3-yl] 4-methylbenzenesulfonate?
[(2Z,4E)-4-ethyl-1,1,2-trifluorohexa-2,4-dien-3-yl] 4-methylbenzenesulfonate has a molecular weight of 334.36 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,4E)-4-ethyl-1,1,2-trifluorohexa-2,4-dien-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10969683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).