benzyl (E)-2-(trifluoromethylsulfonyloxy)hex-4-enoate

C14H15F3O5S — CID 11035557

IUPACbenzyl (E)-2-(trifluoromethylsulfonyloxy)hex-4-enoate
SMILESC/C=C/CC(OS(=O)(=O)C(F)(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C14H15F3O5S/c1-2-3-9-12(22-23(19,20)14(15,16)17)13(18)21-10-11-7-5-4-6-8-11/h2-8,12H,9-10H2,1H3/b3-2+
InChIKeyPJIXGSCUWVJHOH-NSCUHMNNSA-N
MW352.33 g/mol
LogP2.93
Rot. Bonds7

About benzyl (E)-2-(trifluoromethylsulfonyloxy)hex-4-enoate

benzyl (E)-2-(trifluoromethylsulfonyloxy)hex-4-enoate (PubChem CID 11035557) has the molecular formula C14H15F3O5S and a molecular weight of 352.33 g/mol. Its IUPAC name is benzyl (E)-2-(trifluoromethylsulfonyloxy)hex-4-enoate.

Molecular Properties

Compound Namebenzyl (E)-2-(trifluoromethylsulfonyloxy)hex-4-enoate
PubChem CID11035557
Molecular FormulaC14H15F3O5S
Molecular Weight352.33 g/mol
Exact Mass352.06
IUPAC Namebenzyl (E)-2-(trifluoromethylsulfonyloxy)hex-4-enoate
SMILESC/C=C/CC(OS(=O)(=O)C(F)(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C14H15F3O5S/c1-2-3-9-12(22-23(19,20)14(15,16)17)13(18)21-10-11-7-5-4-6-8-11/h2-8,12H,9-10H2,1H3/b3-2+
InChIKeyPJIXGSCUWVJHOH-NSCUHMNNSA-N
XLogP2.93
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.33
LogP ≤ 52.93
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

benzyl 4-bromo-2-(trifluoromethylsulfonyloxy)butanoate
CID 11090772
benzyl 3-methyl-2-(trifluoromethylsulfonyloxy)butanoate
CID 14846067
3-phenylmethoxy-2-(trifluoromethylsulfonyloxy)propanoic acid
CID 174204150
2-phenylethyl (2S)-2-(trifluoromethylsulfonyloxy)butanoate
CID 140526627
benzyl 2-(2,2,2-trifluoroethylsulfonyloxy)propanoate
CID 87077899
benzyl (2R)-4-methyl-2-(trifluoromethylsulfonyl)pentanoate
CID 22851309
benzyl (2E,5E)-2-fluoro-3-(trifluoromethyl)hepta-2,5-dienoate
CID 177451782
benzyl 2-ethylnon-7-enoate
CID 151050476
3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate
CID 18926415
benzyl 2-ethoxy-4-oxobutanoate
CID 88602770
[(E,3R,4R)-4-(trifluoromethyl)oct-6-en-3-yl]oxymethylbenzene
CID 139376251
tetrabenzyl propane-1,1,3,3-tetracarboxylate
CID 139256040

Frequently Asked Questions

What is the IUPAC name of benzyl (E)-2-(trifluoromethylsulfonyloxy)hex-4-enoate?
The IUPAC name of benzyl (E)-2-(trifluoromethylsulfonyloxy)hex-4-enoate (CID 11035557) is benzyl (E)-2-(trifluoromethylsulfonyloxy)hex-4-enoate.
What is the SMILES notation for benzyl (E)-2-(trifluoromethylsulfonyloxy)hex-4-enoate?
The canonical SMILES for benzyl (E)-2-(trifluoromethylsulfonyloxy)hex-4-enoate is C/C=C/CC(OS(=O)(=O)C(F)(F)F)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (E)-2-(trifluoromethylsulfonyloxy)hex-4-enoate?
The InChIKey is PJIXGSCUWVJHOH-NSCUHMNNSA-N. The full InChI is InChI=1S/C14H15F3O5S/c1-2-3-9-12(22-23(19,20)14(15,16)17)13(18)21-10-11-7-5-4-6-8-11/h2-8,12H,9-10H2,1H3/b3-2+.
What are the key properties of benzyl (E)-2-(trifluoromethylsulfonyloxy)hex-4-enoate?
benzyl (E)-2-(trifluoromethylsulfonyloxy)hex-4-enoate has a molecular weight of 352.33 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (E)-2-(trifluoromethylsulfonyloxy)hex-4-enoate is sourced from PubChem (CID 11035557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).