ethyl (Z)-3-phenyl-2-(trifluoromethylsulfonyl)prop-2-enoate

C12H11F3O4S — CID 138970708

IUPACethyl (Z)-3-phenyl-2-(trifluoromethylsulfonyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccccc1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H11F3O4S/c1-2-19-11(16)10(20(17,18)12(13,14)15)8-9-6-4-3-5-7-9/h3-8H,2H2,1H3/b10-8-
InChIKeyOSGZAZGOMXIGBV-NTMALXAHSA-N
MW308.28 g/mol
LogP2.53
Rot. Bonds4

About ethyl (Z)-3-phenyl-2-(trifluoromethylsulfonyl)prop-2-enoate

ethyl (Z)-3-phenyl-2-(trifluoromethylsulfonyl)prop-2-enoate (PubChem CID 138970708) has the molecular formula C12H11F3O4S and a molecular weight of 308.28 g/mol. Its IUPAC name is ethyl (Z)-3-phenyl-2-(trifluoromethylsulfonyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-phenyl-2-(trifluoromethylsulfonyl)prop-2-enoate
PubChem CID138970708
Molecular FormulaC12H11F3O4S
Molecular Weight308.28 g/mol
Exact Mass308.03
IUPAC Nameethyl (Z)-3-phenyl-2-(trifluoromethylsulfonyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccccc1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H11F3O4S/c1-2-19-11(16)10(20(17,18)12(13,14)15)8-9-6-4-3-5-7-9/h3-8H,2H2,1H3/b10-8-
InChIKeyOSGZAZGOMXIGBV-NTMALXAHSA-N
XLogP2.53
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4,4,4-trifluoro-3-phenylbut-2-enoate
CID 10900854
2-Propenoic acid, 3-[4-(trifluoromethyl)phenyl]-, ethyl ester
CID 11507015
ethyl (2Z)-3-trifluoromethyl-3-phenylprop-2-enoate
CID 12600305
ethyl (Z)-2-fluoro-3-(4-fluorophenyl)prop-2-enoate
CID 5376018
[(E)-3-methylsulfonylprop-2-enyl] (E)-3-phenylprop-2-enoate
CID 5384885
Ethyl (Z)-2-fluoro-3-phenylacrylate
CID 5375360
Ethyl (2Z)-3-(4-(trifluoromethyl)phenyl)-2-propenoate
CID 134862459
(E)-Methyl 3-(3-(chlorosulfonyl)phenyl)acrylate
CID 20780479
methyl (2E)-3-[4-(chlorosulfonyl)phenyl]prop-2-enoate
CID 47002168
2-Butenoic acid, 4,4,4-trifluoro-3-phenyl-, ethyl ester
CID 54315016
ethyl (2E,4E)-5-phenyl-3-(trifluoromethyl)penta-2,4-dienoate
CID 10901662
ethyl (2E,4E)-2-fluoro-5-phenylpenta-2,4-dienoate
CID 11096131

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-phenyl-2-(trifluoromethylsulfonyl)prop-2-enoate?
The IUPAC name of ethyl (Z)-3-phenyl-2-(trifluoromethylsulfonyl)prop-2-enoate (CID 138970708) is ethyl (Z)-3-phenyl-2-(trifluoromethylsulfonyl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-phenyl-2-(trifluoromethylsulfonyl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-phenyl-2-(trifluoromethylsulfonyl)prop-2-enoate is CCOC(=O)/C(=C/c1ccccc1)S(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl (Z)-3-phenyl-2-(trifluoromethylsulfonyl)prop-2-enoate?
The InChIKey is OSGZAZGOMXIGBV-NTMALXAHSA-N. The full InChI is InChI=1S/C12H11F3O4S/c1-2-19-11(16)10(20(17,18)12(13,14)15)8-9-6-4-3-5-7-9/h3-8H,2H2,1H3/b10-8-.
What are the key properties of ethyl (Z)-3-phenyl-2-(trifluoromethylsulfonyl)prop-2-enoate?
ethyl (Z)-3-phenyl-2-(trifluoromethylsulfonyl)prop-2-enoate has a molecular weight of 308.28 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-phenyl-2-(trifluoromethylsulfonyl)prop-2-enoate is sourced from PubChem (CID 138970708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).