methyl (E)-3-(4-methylphenyl)-3-(trifluoromethylsulfonyloxy)prop-2-enoate

C12H11F3O5S — CID 24746560

IUPACmethyl (E)-3-(4-methylphenyl)-3-(trifluoromethylsulfonyloxy)prop-2-enoate
SMILESCOC(=O)/C=C(/OS(=O)(=O)C(F)(F)F)c1ccc(C)cc1
InChIInChI=1S/C12H11F3O5S/c1-8-3-5-9(6-4-8)10(7-11(16)19-2)20-21(17,18)12(13,14)15/h3-7H,1-2H3/b10-7+
InChIKeyOBBNPNDZOQMMQN-JXMROGBWSA-N
MW324.28 g/mol
LogP2.38
Rot. Bonds4

About methyl (E)-3-(4-methylphenyl)-3-(trifluoromethylsulfonyloxy)prop-2-enoate

methyl (E)-3-(4-methylphenyl)-3-(trifluoromethylsulfonyloxy)prop-2-enoate (PubChem CID 24746560) has the molecular formula C12H11F3O5S and a molecular weight of 324.28 g/mol. Its IUPAC name is methyl (E)-3-(4-methylphenyl)-3-(trifluoromethylsulfonyloxy)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(4-methylphenyl)-3-(trifluoromethylsulfonyloxy)prop-2-enoate
PubChem CID24746560
Molecular FormulaC12H11F3O5S
Molecular Weight324.28 g/mol
Exact Mass324.03
IUPAC Namemethyl (E)-3-(4-methylphenyl)-3-(trifluoromethylsulfonyloxy)prop-2-enoate
SMILESCOC(=O)/C=C(/OS(=O)(=O)C(F)(F)F)c1ccc(C)cc1
InChIInChI=1S/C12H11F3O5S/c1-8-3-5-9(6-4-8)10(7-11(16)19-2)20-21(17,18)12(13,14)15/h3-7H,1-2H3/b10-7+
InChIKeyOBBNPNDZOQMMQN-JXMROGBWSA-N
XLogP2.38
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.28
LogP ≤ 52.38
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 methyl (E)-3-(4-methylphenyl)-3-(trifluoromethylsulfonyloxy)prop-2-enoate?
The IUPAC name of methyl (E)-3-(4-methylphenyl)-3-(trifluoromethylsulfonyloxy)prop-2-enoate (CID 24746560) is methyl (E)-3-(4-methylphenyl)-3-(trifluoromethylsulfonyloxy)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(4-methylphenyl)-3-(trifluoromethylsulfonyloxy)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(4-methylphenyl)-3-(trifluoromethylsulfonyloxy)prop-2-enoate is COC(=O)/C=C(/OS(=O)(=O)C(F)(F)F)c1ccc(C)cc1.
What is the InChIKey of methyl (E)-3-(4-methylphenyl)-3-(trifluoromethylsulfonyloxy)prop-2-enoate?
The InChIKey is OBBNPNDZOQMMQN-JXMROGBWSA-N. The full InChI is InChI=1S/C12H11F3O5S/c1-8-3-5-9(6-4-8)10(7-11(16)19-2)20-21(17,18)12(13,14)15/h3-7H,1-2H3/b10-7+.
What are the key properties of methyl (E)-3-(4-methylphenyl)-3-(trifluoromethylsulfonyloxy)prop-2-enoate?
methyl (E)-3-(4-methylphenyl)-3-(trifluoromethylsulfonyloxy)prop-2-enoate has a molecular weight of 324.28 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(4-methylphenyl)-3-(trifluoromethylsulfonyloxy)prop-2-enoate is sourced from PubChem (CID 24746560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).