2-benzyl-3-(trifluoromethylsulfonyloxy)hex-2-enoic acid

C14H15F3O5S — CID 57256420

IUPAC2-benzyl-3-(trifluoromethylsulfonyloxy)hex-2-enoic acid
SMILESCCCC(OS(=O)(=O)C(F)(F)F)=C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H15F3O5S/c1-2-6-12(22-23(20,21)14(15,16)17)11(13(18)19)9-10-7-4-3-5-8-10/h3-5,7-8H,2,6,9H2,1H3,(H,18,19)
InChIKeyPXMSSBIYTTXJQC-UHFFFAOYSA-N
MW352.33 g/mol
LogP3.23
Rot. Bonds7

About 2-benzyl-3-(trifluoromethylsulfonyloxy)hex-2-enoic acid

2-benzyl-3-(trifluoromethylsulfonyloxy)hex-2-enoic acid (PubChem CID 57256420) has the molecular formula C14H15F3O5S and a molecular weight of 352.33 g/mol. Its IUPAC name is 2-benzyl-3-(trifluoromethylsulfonyloxy)hex-2-enoic acid.

Molecular Properties

Compound Name2-benzyl-3-(trifluoromethylsulfonyloxy)hex-2-enoic acid
PubChem CID57256420
Molecular FormulaC14H15F3O5S
Molecular Weight352.33 g/mol
Exact Mass352.06
IUPAC Name2-benzyl-3-(trifluoromethylsulfonyloxy)hex-2-enoic acid
SMILESCCCC(OS(=O)(=O)C(F)(F)F)=C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H15F3O5S/c1-2-6-12(22-23(20,21)14(15,16)17)11(13(18)19)9-10-7-4-3-5-8-10/h3-5,7-8H,2,6,9H2,1H3,(H,18,19)
InChIKeyPXMSSBIYTTXJQC-UHFFFAOYSA-N
XLogP3.23
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.33
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

phenyl-[5-(trifluoromethylsulfonyloxy)oct-4-en-4-yl]iodanium;trifluoromethanesulfonate
CID 57372114
CID 66648455
CID 66648455
3-benzyl-2-ethyl-4,4,4-trifluorobut-2-enoic acid
CID 68538540
[(Z)-3-benzyl-4-hydroxybut-2-en-2-yl] trifluoromethanesulfonate
CID 10448088
(E)-2-benzyl-3-propan-2-ylbut-2-enedioic acid
CID 23164239
trifluoromethylsulfonyl benzoate
CID 11064956
(2-phenylacetyl) butanoate
CID 54432060
azane;2-benzyl-3-propylhex-2-enamide
CID 175253632
1-ethylsulfonyl-3-phenylpropan-2-one
CID 64642935
(2-methyl-1-phenylpropan-2-yl) trifluoromethanesulfonate
CID 87373674
(E)-2-benzyl-3-(2-hydroxypropyl)but-2-enedioic acid
CID 141142472
2-ethyl-3-methyl-4-phenylbut-2-enoic acid
CID 151965937

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-(trifluoromethylsulfonyloxy)hex-2-enoic acid?
The IUPAC name of 2-benzyl-3-(trifluoromethylsulfonyloxy)hex-2-enoic acid (CID 57256420) is 2-benzyl-3-(trifluoromethylsulfonyloxy)hex-2-enoic acid.
What is the SMILES notation for 2-benzyl-3-(trifluoromethylsulfonyloxy)hex-2-enoic acid?
The canonical SMILES for 2-benzyl-3-(trifluoromethylsulfonyloxy)hex-2-enoic acid is CCCC(OS(=O)(=O)C(F)(F)F)=C(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-benzyl-3-(trifluoromethylsulfonyloxy)hex-2-enoic acid?
The InChIKey is PXMSSBIYTTXJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O5S/c1-2-6-12(22-23(20,21)14(15,16)17)11(13(18)19)9-10-7-4-3-5-8-10/h3-5,7-8H,2,6,9H2,1H3,(H,18,19).
What are the key properties of 2-benzyl-3-(trifluoromethylsulfonyloxy)hex-2-enoic acid?
2-benzyl-3-(trifluoromethylsulfonyloxy)hex-2-enoic acid has a molecular weight of 352.33 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-(trifluoromethylsulfonyloxy)hex-2-enoic acid is sourced from PubChem (CID 57256420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).