[(3R)-3-[(1S,4R)-4-ethenyl-1-methyl-2-(trifluoromethylsulfonyloxy)cyclohex-2-en-1-yl]butyl] benzoate

C21H25F3O5S — CID 134940779

IUPAC[(3R)-3-[(1S,4R)-4-ethenyl-1-methyl-2-(trifluoromethylsulfonyloxy)cyclohex-2-en-1-yl]butyl] benzoate
SMILESC=C[C@@H]1C=C(OS(=O)(=O)C(F)(F)F)[C@](C)([C@H](C)CCOC(=O)c2ccccc2)CC1
InChIInChI=1S/C21H25F3O5S/c1-4-16-10-12-20(3,18(14-16)29-30(26,27)21(22,23)24)15(2)11-13-28-19(25)17-8-6-5-7-9-17/h4-9,14-16H,1,10-13H2,2-3H3/t15-,16+,20+/m1/s1
InChIKeyZPQIAPBTHHJDGF-GUXCAODWSA-N
MW446.49 g/mol
LogP5.22
Rot. Bonds8

About [(3R)-3-[(1S,4R)-4-ethenyl-1-methyl-2-(trifluoromethylsulfonyloxy)cyclohex-2-en-1-yl]butyl] benzoate

[(3R)-3-[(1S,4R)-4-ethenyl-1-methyl-2-(trifluoromethylsulfonyloxy)cyclohex-2-en-1-yl]butyl] benzoate (PubChem CID 134940779) has the molecular formula C21H25F3O5S and a molecular weight of 446.49 g/mol. Its IUPAC name is [(3R)-3-[(1S,4R)-4-ethenyl-1-methyl-2-(trifluoromethylsulfonyloxy)cyclohex-2-en-1-yl]butyl] benzoate.

Molecular Properties

Compound Name[(3R)-3-[(1S,4R)-4-ethenyl-1-methyl-2-(trifluoromethylsulfonyloxy)cyclohex-2-en-1-yl]butyl] benzoate
PubChem CID134940779
Molecular FormulaC21H25F3O5S
Molecular Weight446.49 g/mol
Exact Mass446.14
IUPAC Name[(3R)-3-[(1S,4R)-4-ethenyl-1-methyl-2-(trifluoromethylsulfonyloxy)cyclohex-2-en-1-yl]butyl] benzoate
SMILESC=C[C@@H]1C=C(OS(=O)(=O)C(F)(F)F)[C@](C)([C@H](C)CCOC(=O)c2ccccc2)CC1
InChIInChI=1S/C21H25F3O5S/c1-4-16-10-12-20(3,18(14-16)29-30(26,27)21(22,23)24)15(2)11-13-28-19(25)17-8-6-5-7-9-17/h4-9,14-16H,1,10-13H2,2-3H3/t15-,16+,20+/m1/s1
InChIKeyZPQIAPBTHHJDGF-GUXCAODWSA-N
XLogP5.22
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.49
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Malayenolide A
CID 10696013
ethyl 4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoate
CID 13489918
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl 4'-[(2S)-2-methylbutyl][1,1'-biphenyl]-4-carboxylate
CID 138396497
Methyl 4-(1-(((trifluoromethyl)sulfonyl)oxy)vinyl)benzoate
CID 11066856
ethyl 4-[(1E,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoate
CID 44459604
2-[(1R,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enyl 3-fluorobenzoate
CID 86581306
2-[(1R,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enyl 4-fluorobenzoate
CID 86581445
2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl 3-fluorobenzoate
CID 118707507
2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl 4-fluorobenzoate
CID 118707508
Methyl 4-(trifluoromethylsulfonyloxymethyl)benzoate
CID 21585229
Benzyl 1-(fluoromethyl)-4-(((trifluoromethyl)sulfonyl)oxy)cyclohex-3-enecarboxylate
CID 118207976
Ethyl 4-[1-(trifluoromethylsulfonyloxy)ethenyl]benzoate
CID 142720832

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(1S,4R)-4-ethenyl-1-methyl-2-(trifluoromethylsulfonyloxy)cyclohex-2-en-1-yl]butyl] benzoate?
The IUPAC name of [(3R)-3-[(1S,4R)-4-ethenyl-1-methyl-2-(trifluoromethylsulfonyloxy)cyclohex-2-en-1-yl]butyl] benzoate (CID 134940779) is [(3R)-3-[(1S,4R)-4-ethenyl-1-methyl-2-(trifluoromethylsulfonyloxy)cyclohex-2-en-1-yl]butyl] benzoate.
What is the SMILES notation for [(3R)-3-[(1S,4R)-4-ethenyl-1-methyl-2-(trifluoromethylsulfonyloxy)cyclohex-2-en-1-yl]butyl] benzoate?
The canonical SMILES for [(3R)-3-[(1S,4R)-4-ethenyl-1-methyl-2-(trifluoromethylsulfonyloxy)cyclohex-2-en-1-yl]butyl] benzoate is C=C[C@@H]1C=C(OS(=O)(=O)C(F)(F)F)[C@](C)([C@H](C)CCOC(=O)c2ccccc2)CC1.
What is the InChIKey of [(3R)-3-[(1S,4R)-4-ethenyl-1-methyl-2-(trifluoromethylsulfonyloxy)cyclohex-2-en-1-yl]butyl] benzoate?
The InChIKey is ZPQIAPBTHHJDGF-GUXCAODWSA-N. The full InChI is InChI=1S/C21H25F3O5S/c1-4-16-10-12-20(3,18(14-16)29-30(26,27)21(22,23)24)15(2)11-13-28-19(25)17-8-6-5-7-9-17/h4-9,14-16H,1,10-13H2,2-3H3/t15-,16+,20+/m1/s1.
What are the key properties of [(3R)-3-[(1S,4R)-4-ethenyl-1-methyl-2-(trifluoromethylsulfonyloxy)cyclohex-2-en-1-yl]butyl] benzoate?
[(3R)-3-[(1S,4R)-4-ethenyl-1-methyl-2-(trifluoromethylsulfonyloxy)cyclohex-2-en-1-yl]butyl] benzoate has a molecular weight of 446.49 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(1S,4R)-4-ethenyl-1-methyl-2-(trifluoromethylsulfonyloxy)cyclohex-2-en-1-yl]butyl] benzoate is sourced from PubChem (CID 134940779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).