[2-[(1E,3E)-4-[4-(trifluoromethyl)cyclohexyl]buta-1,3-dienyl]-1,3-dioxan-5-yl] 4-methylbenzenesulfonate

C22H27F3O5S — CID 20696709

IUPAC[2-[(1E,3E)-4-[4-(trifluoromethyl)cyclohexyl]buta-1,3-dienyl]-1,3-dioxan-5-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2COC(/C=C/C=C/C3CCC(C(F)(F)F)CC3)OC2)cc1
InChIInChI=1S/C22H27F3O5S/c1-16-6-12-20(13-7-16)31(26,27)30-19-14-28-21(29-15-19)5-3-2-4-17-8-10-18(11-9-17)22(23,24)25/h2-7,12-13,17-19,21H,8-11,14-15H2,1H3/b4-2+,5-3+
InChIKeyRWNQTTHLQBRFPP-ZUVMSYQZSA-N
MW460.51 g/mol
LogP4.92
Rot. Bonds6

About [2-[(1E,3E)-4-[4-(trifluoromethyl)cyclohexyl]buta-1,3-dienyl]-1,3-dioxan-5-yl] 4-methylbenzenesulfonate

[2-[(1E,3E)-4-[4-(trifluoromethyl)cyclohexyl]buta-1,3-dienyl]-1,3-dioxan-5-yl] 4-methylbenzenesulfonate (PubChem CID 20696709) has the molecular formula C22H27F3O5S and a molecular weight of 460.51 g/mol. Its IUPAC name is [2-[(1E,3E)-4-[4-(trifluoromethyl)cyclohexyl]buta-1,3-dienyl]-1,3-dioxan-5-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-[(1E,3E)-4-[4-(trifluoromethyl)cyclohexyl]buta-1,3-dienyl]-1,3-dioxan-5-yl] 4-methylbenzenesulfonate
PubChem CID20696709
Molecular FormulaC22H27F3O5S
Molecular Weight460.51 g/mol
Exact Mass460.15
IUPAC Name[2-[(1E,3E)-4-[4-(trifluoromethyl)cyclohexyl]buta-1,3-dienyl]-1,3-dioxan-5-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2COC(/C=C/C=C/C3CCC(C(F)(F)F)CC3)OC2)cc1
InChIInChI=1S/C22H27F3O5S/c1-16-6-12-20(13-7-16)31(26,27)30-19-14-28-21(29-15-19)5-3-2-4-17-8-10-18(11-9-17)22(23,24)25/h2-7,12-13,17-19,21H,8-11,14-15H2,1H3/b4-2+,5-3+
InChIKeyRWNQTTHLQBRFPP-ZUVMSYQZSA-N
XLogP4.92
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

2-Phenyl-1,3-dioxan-5-yl 4-methylbenzenesulfonate
CID 3089973
Toluene-4-sulfonic acid, 3-(1-ethoxy-ethoxy)-4,4,4-trifluoro-butyl ester
CID 563052
[(2S,4R)-2-[(1E,3E)-4-[4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-4-yl] 4-methylbenzenesulfonate
CID 18394409
5-methylsulfanyl-2-[(1E,3E)-4-[4-(trifluoromethylsulfonyl)phenyl]buta-1,3-dienyl]-1,3-dioxane
CID 20693034
[(2S,4R)-2-[4-[4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-4-yl] 4-methylbenzenesulfonate
CID 54237510
5-Methylsulfanyl-2-[4-[4-(trifluoromethylsulfonyl)phenyl]buta-1,3-dienyl]-1,3-dioxane
CID 73697117
[2-[4-[4-(Trifluoromethyl)cyclohexyl]buta-1,3-dienyl]-1,3-dioxan-5-yl] 4-methylbenzenesulfonate
CID 73697554
Cis-4-(p-toluenesulfonyloxy)-2-[(1E,3E)-4-[4-(trifluoromethyl)phenyl]-1,3-butadien-1-yl]-1,3-dioxane
CID 86583791
[(2R,4S)-2-[4-[4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-4-yl] 4-methylbenzenesulfonate
CID 173277441
[(2S)-3,3,3-trifluoro-2-(oxan-2-yloxymethyl)propyl] 4-methylbenzenesulfonate
CID 10809914
[(2R)-3,3,3-trifluoro-2-(oxan-2-yloxymethyl)propyl] 4-methylbenzenesulfonate
CID 100950507
[(2R,3R)-3-[bis(2-methylpropyl)alumanyloxy]-3-ethoxy-1,1,1-trifluoropropan-2-yl] 4-methylbenzenesulfonate
CID 177581474

Frequently Asked Questions

What is the IUPAC name of [2-[(1E,3E)-4-[4-(trifluoromethyl)cyclohexyl]buta-1,3-dienyl]-1,3-dioxan-5-yl] 4-methylbenzenesulfonate?
The IUPAC name of [2-[(1E,3E)-4-[4-(trifluoromethyl)cyclohexyl]buta-1,3-dienyl]-1,3-dioxan-5-yl] 4-methylbenzenesulfonate (CID 20696709) is [2-[(1E,3E)-4-[4-(trifluoromethyl)cyclohexyl]buta-1,3-dienyl]-1,3-dioxan-5-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-[(1E,3E)-4-[4-(trifluoromethyl)cyclohexyl]buta-1,3-dienyl]-1,3-dioxan-5-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-[(1E,3E)-4-[4-(trifluoromethyl)cyclohexyl]buta-1,3-dienyl]-1,3-dioxan-5-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2COC(/C=C/C=C/C3CCC(C(F)(F)F)CC3)OC2)cc1.
What is the InChIKey of [2-[(1E,3E)-4-[4-(trifluoromethyl)cyclohexyl]buta-1,3-dienyl]-1,3-dioxan-5-yl] 4-methylbenzenesulfonate?
The InChIKey is RWNQTTHLQBRFPP-ZUVMSYQZSA-N. The full InChI is InChI=1S/C22H27F3O5S/c1-16-6-12-20(13-7-16)31(26,27)30-19-14-28-21(29-15-19)5-3-2-4-17-8-10-18(11-9-17)22(23,24)25/h2-7,12-13,17-19,21H,8-11,14-15H2,1H3/b4-2+,5-3+.
What are the key properties of [2-[(1E,3E)-4-[4-(trifluoromethyl)cyclohexyl]buta-1,3-dienyl]-1,3-dioxan-5-yl] 4-methylbenzenesulfonate?
[2-[(1E,3E)-4-[4-(trifluoromethyl)cyclohexyl]buta-1,3-dienyl]-1,3-dioxan-5-yl] 4-methylbenzenesulfonate has a molecular weight of 460.51 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1E,3E)-4-[4-(trifluoromethyl)cyclohexyl]buta-1,3-dienyl]-1,3-dioxan-5-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 20696709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).