[(2S,4R)-2-[4-[4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-4-yl] 4-methylbenzenesulfonate

C22H21F3O5S — CID 54237510

IUPAC[(2S,4R)-2-[4-[4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-4-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2CCO[C@H](C=CC=Cc3ccc(C(F)(F)F)cc3)O2)cc1
InChIInChI=1S/C22H21F3O5S/c1-16-6-12-19(13-7-16)31(26,27)30-21-14-15-28-20(29-21)5-3-2-4-17-8-10-18(11-9-17)22(23,24)25/h2-13,20-21H,14-15H2,1H3/t20-,21+/m0/s1
InChIKeyQNPOADHLWWGMNC-LEWJYISDSA-N
MW454.47 g/mol
LogP5.08
Rot. Bonds6

About [(2S,4R)-2-[4-[4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-4-yl] 4-methylbenzenesulfonate

[(2S,4R)-2-[4-[4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-4-yl] 4-methylbenzenesulfonate (PubChem CID 54237510) has the molecular formula C22H21F3O5S and a molecular weight of 454.47 g/mol. Its IUPAC name is [(2S,4R)-2-[4-[4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-4-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,4R)-2-[4-[4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-4-yl] 4-methylbenzenesulfonate
PubChem CID54237510
Molecular FormulaC22H21F3O5S
Molecular Weight454.47 g/mol
Exact Mass454.11
IUPAC Name[(2S,4R)-2-[4-[4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-4-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2CCO[C@H](C=CC=Cc3ccc(C(F)(F)F)cc3)O2)cc1
InChIInChI=1S/C22H21F3O5S/c1-16-6-12-19(13-7-16)31(26,27)30-21-14-15-28-20(29-21)5-3-2-4-17-8-10-18(11-9-17)22(23,24)25/h2-13,20-21H,14-15H2,1H3/t20-,21+/m0/s1
InChIKeyQNPOADHLWWGMNC-LEWJYISDSA-N
XLogP5.08
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.47
LogP ≤ 55.08
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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Related Compounds

[(1S)-2,2,2-trifluoro-1-phenylmethoxyethyl] 4-methylbenzenesulfonate
CID 10861309
[(1R)-2,2,2-trifluoro-1-phenylmethoxyethyl] 4-methylbenzenesulfonate
CID 10915364
[(1S)-3,3,4,4,5,5,5-heptafluoro-1-phenylmethoxypentyl] 4-methylbenzenesulfonate
CID 134879004
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-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-1,3-dioxane
CID 20693009
5-methylsulfanyl-2-[(1E,3E)-4-[4-(trifluoromethylsulfonyl)phenyl]buta-1,3-dienyl]-1,3-dioxane
CID 20693034
difluoromethylidene-fluoro-[4-[(1E,3E)-4-(5-methylsulfanyl-1,3-dioxan-2-yl)buta-1,3-dienyl]phenyl]-oxo-lambda6-sulfane
CID 20693052
[2-[(1E,3E)-4-[4-(trifluoromethyl)cyclohexyl]buta-1,3-dienyl]-1,3-dioxan-5-yl] 4-methylbenzenesulfonate
CID 20696709
5-Methylsulfanyl-2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-1,3-dioxane
CID 73697094
5-Methylsulfanyl-2-[4-[4-(trifluoromethylsulfonyl)phenyl]buta-1,3-dienyl]-1,3-dioxane
CID 73697117
Difluoromethylidene-fluoro-[4-[4-(5-methylsulfanyl-1,3-dioxan-2-yl)buta-1,3-dienyl]phenyl]-oxo-lambda6-sulfane
CID 73697131

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-[4-[4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-4-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S,4R)-2-[4-[4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-4-yl] 4-methylbenzenesulfonate (CID 54237510) is [(2S,4R)-2-[4-[4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-4-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,4R)-2-[4-[4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-4-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,4R)-2-[4-[4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-4-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@@H]2CCO[C@H](C=CC=Cc3ccc(C(F)(F)F)cc3)O2)cc1.
What is the InChIKey of [(2S,4R)-2-[4-[4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-4-yl] 4-methylbenzenesulfonate?
The InChIKey is QNPOADHLWWGMNC-LEWJYISDSA-N. The full InChI is InChI=1S/C22H21F3O5S/c1-16-6-12-19(13-7-16)31(26,27)30-21-14-15-28-20(29-21)5-3-2-4-17-8-10-18(11-9-17)22(23,24)25/h2-13,20-21H,14-15H2,1H3/t20-,21+/m0/s1.
What are the key properties of [(2S,4R)-2-[4-[4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-4-yl] 4-methylbenzenesulfonate?
[(2S,4R)-2-[4-[4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-4-yl] 4-methylbenzenesulfonate has a molecular weight of 454.47 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-2-[4-[4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-4-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 54237510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).