[(E)-3-methylsulfonylprop-2-enyl] (E)-3-phenylprop-2-enoate

C13H14O4S — CID 5384885

IUPAC[(E)-3-methylsulfonylprop-2-enyl] (E)-3-phenylprop-2-enoate
SMILESCS(=O)(=O)/C=C/COC(=O)/C=C/c1ccccc1
InChIInChI=1S/C13H14O4S/c1-18(15,16)11-5-10-17-13(14)9-8-12-6-3-2-4-7-12/h2-9,11H,10H2,1H3/b9-8+,11-5+
InChIKeyXKWYWPLJJOFUCZ-SXGHKVHISA-N
MW266.32 g/mol
LogP1.80
Rot. Bonds5

About [(E)-3-methylsulfonylprop-2-enyl] (E)-3-phenylprop-2-enoate

[(E)-3-methylsulfonylprop-2-enyl] (E)-3-phenylprop-2-enoate (PubChem CID 5384885) has the molecular formula C13H14O4S and a molecular weight of 266.32 g/mol. Its IUPAC name is [(E)-3-methylsulfonylprop-2-enyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(E)-3-methylsulfonylprop-2-enyl] (E)-3-phenylprop-2-enoate
PubChem CID5384885
Molecular FormulaC13H14O4S
Molecular Weight266.32 g/mol
Exact Mass266.06
IUPAC Name[(E)-3-methylsulfonylprop-2-enyl] (E)-3-phenylprop-2-enoate
SMILESCS(=O)(=O)/C=C/COC(=O)/C=C/c1ccccc1
InChIInChI=1S/C13H14O4S/c1-18(15,16)11-5-10-17-13(14)9-8-12-6-3-2-4-7-12/h2-9,11H,10H2,1H3/b9-8+,11-5+
InChIKeyXKWYWPLJJOFUCZ-SXGHKVHISA-N
XLogP1.80
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.80
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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Frequently Asked Questions

What is the IUPAC name of [(E)-3-methylsulfonylprop-2-enyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(E)-3-methylsulfonylprop-2-enyl] (E)-3-phenylprop-2-enoate (CID 5384885) is [(E)-3-methylsulfonylprop-2-enyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(E)-3-methylsulfonylprop-2-enyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(E)-3-methylsulfonylprop-2-enyl] (E)-3-phenylprop-2-enoate is CS(=O)(=O)/C=C/COC(=O)/C=C/c1ccccc1.
What is the InChIKey of [(E)-3-methylsulfonylprop-2-enyl] (E)-3-phenylprop-2-enoate?
The InChIKey is XKWYWPLJJOFUCZ-SXGHKVHISA-N. The full InChI is InChI=1S/C13H14O4S/c1-18(15,16)11-5-10-17-13(14)9-8-12-6-3-2-4-7-12/h2-9,11H,10H2,1H3/b9-8+,11-5+.
What are the key properties of [(E)-3-methylsulfonylprop-2-enyl] (E)-3-phenylprop-2-enoate?
[(E)-3-methylsulfonylprop-2-enyl] (E)-3-phenylprop-2-enoate has a molecular weight of 266.32 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-methylsulfonylprop-2-enyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 5384885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).