benzyl (Z)-3-(trifluoromethylsulfonyloxy)but-2-enoate

C12H11F3O5S — CID 135074373

IUPACbenzyl (Z)-3-(trifluoromethylsulfonyloxy)but-2-enoate
SMILESC/C(=C/C(=O)OCc1ccccc1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H11F3O5S/c1-9(20-21(17,18)12(13,14)15)7-11(16)19-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3/b9-7-
InChIKeyJFCDJMXSPLDLBJ-CLFYSBASSA-N
MW324.28 g/mol
LogP2.50
Rot. Bonds5

About benzyl (Z)-3-(trifluoromethylsulfonyloxy)but-2-enoate

benzyl (Z)-3-(trifluoromethylsulfonyloxy)but-2-enoate (PubChem CID 135074373) has the molecular formula C12H11F3O5S and a molecular weight of 324.28 g/mol. Its IUPAC name is benzyl (Z)-3-(trifluoromethylsulfonyloxy)but-2-enoate.

Molecular Properties

Compound Namebenzyl (Z)-3-(trifluoromethylsulfonyloxy)but-2-enoate
PubChem CID135074373
Molecular FormulaC12H11F3O5S
Molecular Weight324.28 g/mol
Exact Mass324.03
IUPAC Namebenzyl (Z)-3-(trifluoromethylsulfonyloxy)but-2-enoate
SMILESC/C(=C/C(=O)OCc1ccccc1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H11F3O5S/c1-9(20-21(17,18)12(13,14)15)7-11(16)19-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3/b9-7-
InChIKeyJFCDJMXSPLDLBJ-CLFYSBASSA-N
XLogP2.50
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.28
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of benzyl (Z)-3-(trifluoromethylsulfonyloxy)but-2-enoate?
The IUPAC name of benzyl (Z)-3-(trifluoromethylsulfonyloxy)but-2-enoate (CID 135074373) is benzyl (Z)-3-(trifluoromethylsulfonyloxy)but-2-enoate.
What is the SMILES notation for benzyl (Z)-3-(trifluoromethylsulfonyloxy)but-2-enoate?
The canonical SMILES for benzyl (Z)-3-(trifluoromethylsulfonyloxy)but-2-enoate is C/C(=C/C(=O)OCc1ccccc1)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of benzyl (Z)-3-(trifluoromethylsulfonyloxy)but-2-enoate?
The InChIKey is JFCDJMXSPLDLBJ-CLFYSBASSA-N. The full InChI is InChI=1S/C12H11F3O5S/c1-9(20-21(17,18)12(13,14)15)7-11(16)19-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3/b9-7-.
What are the key properties of benzyl (Z)-3-(trifluoromethylsulfonyloxy)but-2-enoate?
benzyl (Z)-3-(trifluoromethylsulfonyloxy)but-2-enoate has a molecular weight of 324.28 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (Z)-3-(trifluoromethylsulfonyloxy)but-2-enoate is sourced from PubChem (CID 135074373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).