tert-butyl (Z)-5-phenyl-3-(trifluoromethylsulfonyloxy)pent-2-enoate

C16H19F3O5S — CID 132556158

IUPACtert-butyl (Z)-5-phenyl-3-(trifluoromethylsulfonyloxy)pent-2-enoate
SMILESCC(C)(C)OC(=O)/C=C(/CCc1ccccc1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H19F3O5S/c1-15(2,3)23-14(20)11-13(24-25(21,22)16(17,18)19)10-9-12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3/b13-11-
InChIKeyLBVDIMCQWOXSMD-QBFSEMIESA-N
MW380.38 g/mol
LogP3.71
Rot. Bonds6

About tert-butyl (Z)-5-phenyl-3-(trifluoromethylsulfonyloxy)pent-2-enoate

tert-butyl (Z)-5-phenyl-3-(trifluoromethylsulfonyloxy)pent-2-enoate (PubChem CID 132556158) has the molecular formula C16H19F3O5S and a molecular weight of 380.38 g/mol. Its IUPAC name is tert-butyl (Z)-5-phenyl-3-(trifluoromethylsulfonyloxy)pent-2-enoate.

Molecular Properties

Compound Nametert-butyl (Z)-5-phenyl-3-(trifluoromethylsulfonyloxy)pent-2-enoate
PubChem CID132556158
Molecular FormulaC16H19F3O5S
Molecular Weight380.38 g/mol
Exact Mass380.09
IUPAC Nametert-butyl (Z)-5-phenyl-3-(trifluoromethylsulfonyloxy)pent-2-enoate
SMILESCC(C)(C)OC(=O)/C=C(/CCc1ccccc1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H19F3O5S/c1-15(2,3)23-14(20)11-13(24-25(21,22)16(17,18)19)10-9-12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3/b13-11-
InChIKeyLBVDIMCQWOXSMD-QBFSEMIESA-N
XLogP3.71
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 53.71
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 tert-butyl (Z)-5-phenyl-3-(trifluoromethylsulfonyloxy)pent-2-enoate?
The IUPAC name of tert-butyl (Z)-5-phenyl-3-(trifluoromethylsulfonyloxy)pent-2-enoate (CID 132556158) is tert-butyl (Z)-5-phenyl-3-(trifluoromethylsulfonyloxy)pent-2-enoate.
What is the SMILES notation for tert-butyl (Z)-5-phenyl-3-(trifluoromethylsulfonyloxy)pent-2-enoate?
The canonical SMILES for tert-butyl (Z)-5-phenyl-3-(trifluoromethylsulfonyloxy)pent-2-enoate is CC(C)(C)OC(=O)/C=C(/CCc1ccccc1)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of tert-butyl (Z)-5-phenyl-3-(trifluoromethylsulfonyloxy)pent-2-enoate?
The InChIKey is LBVDIMCQWOXSMD-QBFSEMIESA-N. The full InChI is InChI=1S/C16H19F3O5S/c1-15(2,3)23-14(20)11-13(24-25(21,22)16(17,18)19)10-9-12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3/b13-11-.
What are the key properties of tert-butyl (Z)-5-phenyl-3-(trifluoromethylsulfonyloxy)pent-2-enoate?
tert-butyl (Z)-5-phenyl-3-(trifluoromethylsulfonyloxy)pent-2-enoate has a molecular weight of 380.38 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (Z)-5-phenyl-3-(trifluoromethylsulfonyloxy)pent-2-enoate is sourced from PubChem (CID 132556158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).