ethyl (E)-2-methylsulfonyl-3-phenylprop-2-enoate

C12H14O4S — CID 12604139

IUPACethyl (E)-2-methylsulfonyl-3-phenylprop-2-enoate
SMILESCCOC(=O)/C(=C\c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C12H14O4S/c1-3-16-12(13)11(17(2,14)15)9-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/b11-9+
InChIKeyMTPMAEWAPPVJOU-PKNBQFBNSA-N
MW254.31 g/mol
LogP1.64
Rot. Bonds4

About ethyl (E)-2-methylsulfonyl-3-phenylprop-2-enoate

ethyl (E)-2-methylsulfonyl-3-phenylprop-2-enoate (PubChem CID 12604139) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is ethyl (E)-2-methylsulfonyl-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-methylsulfonyl-3-phenylprop-2-enoate
PubChem CID12604139
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Nameethyl (E)-2-methylsulfonyl-3-phenylprop-2-enoate
SMILESCCOC(=O)/C(=C\c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C12H14O4S/c1-3-16-12(13)11(17(2,14)15)9-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/b11-9+
InChIKeyMTPMAEWAPPVJOU-PKNBQFBNSA-N
XLogP1.64
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.64
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 (E)-3-(6-chloro-3-pyridinyl)-2-methylsulfonylprop-2-enoate
CID 135039152
ethyl (E)-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-3-phenylprop-2-enoate
CID 23236901
(Z)-2-ethoxycarbonyl-3-phenylprop-2-enoic acid
CID 643851
ethyl (Z)-3-phenyl-2-trimethylstannylprop-2-enoate
CID 15881087
ethyl (Z)-2-(bromomethyl)-3-phenyl(313C)prop-2-enoate
CID 11369236
ethyl 2-methylsulfanyl-3-phenylprop-2-enoate
CID 71381071
ethyl (E)-2-(diethylamino)-3-phenylprop-2-enoate
CID 6279814
ethyl 2-phenoxy-3-phenylprop-2-enoate
CID 72829048
ethyl (E)-2-benzoyl-3-phenylprop-2-enoate
CID 5378099
ethyl (Z)-2-(acetyloxymethyl)-3-phenylprop-2-enoate
CID 134918551
diethyl (2E,3Z)-2-benzylidene-3-(1-hydroxyethylidene)butanedioate
CID 102207032
ethyl 2-benzylidene-4-methoxy-3-oxobutanoate
CID 54573207

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-methylsulfonyl-3-phenylprop-2-enoate?
The IUPAC name of ethyl (E)-2-methylsulfonyl-3-phenylprop-2-enoate (CID 12604139) is ethyl (E)-2-methylsulfonyl-3-phenylprop-2-enoate.
What is the SMILES notation for ethyl (E)-2-methylsulfonyl-3-phenylprop-2-enoate?
The canonical SMILES for ethyl (E)-2-methylsulfonyl-3-phenylprop-2-enoate is CCOC(=O)/C(=C\c1ccccc1)S(C)(=O)=O.
What is the InChIKey of ethyl (E)-2-methylsulfonyl-3-phenylprop-2-enoate?
The InChIKey is MTPMAEWAPPVJOU-PKNBQFBNSA-N. The full InChI is InChI=1S/C12H14O4S/c1-3-16-12(13)11(17(2,14)15)9-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/b11-9+.
What are the key properties of ethyl (E)-2-methylsulfonyl-3-phenylprop-2-enoate?
ethyl (E)-2-methylsulfonyl-3-phenylprop-2-enoate has a molecular weight of 254.31 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-methylsulfonyl-3-phenylprop-2-enoate is sourced from PubChem (CID 12604139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).