[(Z)-3-benzyl-4-hydroxybut-2-en-2-yl] trifluoromethanesulfonate

C12H13F3O4S — CID 10448088

IUPAC[(Z)-3-benzyl-4-hydroxybut-2-en-2-yl] trifluoromethanesulfonate
SMILESC/C(OS(=O)(=O)C(F)(F)F)=C(/CO)Cc1ccccc1
InChIInChI=1S/C12H13F3O4S/c1-9(19-20(17,18)12(13,14)15)11(8-16)7-10-5-3-2-4-6-10/h2-6,16H,7-8H2,1H3/b11-9-
InChIKeyDBAAYJHKKVDJIG-LUAWRHEFSA-N
MW310.29 g/mol
LogP2.36
Rot. Bonds5

About [(Z)-3-benzyl-4-hydroxybut-2-en-2-yl] trifluoromethanesulfonate

[(Z)-3-benzyl-4-hydroxybut-2-en-2-yl] trifluoromethanesulfonate (PubChem CID 10448088) has the molecular formula C12H13F3O4S and a molecular weight of 310.29 g/mol. Its IUPAC name is [(Z)-3-benzyl-4-hydroxybut-2-en-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(Z)-3-benzyl-4-hydroxybut-2-en-2-yl] trifluoromethanesulfonate
PubChem CID10448088
Molecular FormulaC12H13F3O4S
Molecular Weight310.29 g/mol
Exact Mass310.05
IUPAC Name[(Z)-3-benzyl-4-hydroxybut-2-en-2-yl] trifluoromethanesulfonate
SMILESC/C(OS(=O)(=O)C(F)(F)F)=C(/CO)Cc1ccccc1
InChIInChI=1S/C12H13F3O4S/c1-9(19-20(17,18)12(13,14)15)11(8-16)7-10-5-3-2-4-6-10/h2-6,16H,7-8H2,1H3/b11-9-
InChIKeyDBAAYJHKKVDJIG-LUAWRHEFSA-N
XLogP2.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.29
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-3-(trifluoromethylsulfonyloxy)hex-2-enoic acid
CID 57256420
(2-methyl-1-phenylpropan-2-yl) trifluoromethanesulfonate
CID 87373674
[(E)-2-cyano-1-phenylprop-1-enyl] trifluoromethanesulfonate
CID 10517666
trifluoromethylsulfonyl benzoate
CID 11064956
(2,2-dicyano-1-phenylethenyl) trifluoromethanesulfonate
CID 102505505
benzene;1-phenylpropan-2-one
CID 21430852
ethane;1-hydroxy-3-phenylpropan-2-one
CID 91537381
diethyl 2-[phenyl(trifluoromethylsulfonyloxy)methylidene]propanedioate
CID 10810735
[(E)-3-hydroxy-1-[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl]prop-1-en-2-yl] trifluoromethanesulfonate
CID 134930402
1,1-difluoro-2-(2-phenylacetyl)oxyethanesulfonic acid
CID 59318562
(2-benzyl-1,3-diphenylpropan-2-yl)silyl trifluoromethanesulfonate
CID 123161149
(1,1,1-trifluoro-3-phenylpropan-2-yl) trifluoromethanesulfonate
CID 101332301

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-benzyl-4-hydroxybut-2-en-2-yl] trifluoromethanesulfonate?
The IUPAC name of [(Z)-3-benzyl-4-hydroxybut-2-en-2-yl] trifluoromethanesulfonate (CID 10448088) is [(Z)-3-benzyl-4-hydroxybut-2-en-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(Z)-3-benzyl-4-hydroxybut-2-en-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [(Z)-3-benzyl-4-hydroxybut-2-en-2-yl] trifluoromethanesulfonate is C/C(OS(=O)(=O)C(F)(F)F)=C(/CO)Cc1ccccc1.
What is the InChIKey of [(Z)-3-benzyl-4-hydroxybut-2-en-2-yl] trifluoromethanesulfonate?
The InChIKey is DBAAYJHKKVDJIG-LUAWRHEFSA-N. The full InChI is InChI=1S/C12H13F3O4S/c1-9(19-20(17,18)12(13,14)15)11(8-16)7-10-5-3-2-4-6-10/h2-6,16H,7-8H2,1H3/b11-9-.
What are the key properties of [(Z)-3-benzyl-4-hydroxybut-2-en-2-yl] trifluoromethanesulfonate?
[(Z)-3-benzyl-4-hydroxybut-2-en-2-yl] trifluoromethanesulfonate has a molecular weight of 310.29 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-benzyl-4-hydroxybut-2-en-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 10448088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).