ethyl (Z)-3-ethoxy-2-(4-methylphenyl)sulfonylprop-2-enoate

C14H18O5S — CID 70426886

IUPACethyl (Z)-3-ethoxy-2-(4-methylphenyl)sulfonylprop-2-enoate
SMILESCCO/C=C(/C(=O)OCC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H18O5S/c1-4-18-10-13(14(15)19-5-2)20(16,17)12-8-6-11(3)7-9-12/h6-10H,4-5H2,1-3H3/b13-10-
InChIKeyVOKUSHGPUUGXQG-RAXLEYEMSA-N
MW298.36 g/mol
LogP2.21
Rot. Bonds6

About ethyl (Z)-3-ethoxy-2-(4-methylphenyl)sulfonylprop-2-enoate

ethyl (Z)-3-ethoxy-2-(4-methylphenyl)sulfonylprop-2-enoate (PubChem CID 70426886) has the molecular formula C14H18O5S and a molecular weight of 298.36 g/mol. Its IUPAC name is ethyl (Z)-3-ethoxy-2-(4-methylphenyl)sulfonylprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-ethoxy-2-(4-methylphenyl)sulfonylprop-2-enoate
PubChem CID70426886
Molecular FormulaC14H18O5S
Molecular Weight298.36 g/mol
Exact Mass298.09
IUPAC Nameethyl (Z)-3-ethoxy-2-(4-methylphenyl)sulfonylprop-2-enoate
SMILESCCO/C=C(/C(=O)OCC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H18O5S/c1-4-18-10-13(14(15)19-5-2)20(16,17)12-8-6-11(3)7-9-12/h6-10H,4-5H2,1-3H3/b13-10-
InChIKeyVOKUSHGPUUGXQG-RAXLEYEMSA-N
XLogP2.21
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 52.21
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-ethoxy-2-(4-methylphenyl)sulfonylprop-2-enoate?
The IUPAC name of ethyl (Z)-3-ethoxy-2-(4-methylphenyl)sulfonylprop-2-enoate (CID 70426886) is ethyl (Z)-3-ethoxy-2-(4-methylphenyl)sulfonylprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-ethoxy-2-(4-methylphenyl)sulfonylprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-ethoxy-2-(4-methylphenyl)sulfonylprop-2-enoate is CCO/C=C(/C(=O)OCC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (Z)-3-ethoxy-2-(4-methylphenyl)sulfonylprop-2-enoate?
The InChIKey is VOKUSHGPUUGXQG-RAXLEYEMSA-N. The full InChI is InChI=1S/C14H18O5S/c1-4-18-10-13(14(15)19-5-2)20(16,17)12-8-6-11(3)7-9-12/h6-10H,4-5H2,1-3H3/b13-10-.
What are the key properties of ethyl (Z)-3-ethoxy-2-(4-methylphenyl)sulfonylprop-2-enoate?
ethyl (Z)-3-ethoxy-2-(4-methylphenyl)sulfonylprop-2-enoate has a molecular weight of 298.36 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-ethoxy-2-(4-methylphenyl)sulfonylprop-2-enoate is sourced from PubChem (CID 70426886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).