methyl (E)-3-ethoxy-2-(4-methylphenyl)sulfonylprop-2-enoate

C13H16O5S — CID 3005099

IUPACmethyl (E)-3-ethoxy-2-(4-methylphenyl)sulfonylprop-2-enoate
SMILESCCO/C=C(\C(=O)OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H16O5S/c1-4-18-9-12(13(14)17-3)19(15,16)11-7-5-10(2)6-8-11/h5-9H,4H2,1-3H3/b12-9+
InChIKeyPAEROHPMMFDRAF-FMIVXFBMSA-N
MW284.33 g/mol
LogP1.82
Rot. Bonds5

About methyl (E)-3-ethoxy-2-(4-methylphenyl)sulfonylprop-2-enoate

methyl (E)-3-ethoxy-2-(4-methylphenyl)sulfonylprop-2-enoate (PubChem CID 3005099) has the molecular formula C13H16O5S and a molecular weight of 284.33 g/mol. Its IUPAC name is methyl (E)-3-ethoxy-2-(4-methylphenyl)sulfonylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-ethoxy-2-(4-methylphenyl)sulfonylprop-2-enoate
PubChem CID3005099
Molecular FormulaC13H16O5S
Molecular Weight284.33 g/mol
Exact Mass284.07
IUPAC Namemethyl (E)-3-ethoxy-2-(4-methylphenyl)sulfonylprop-2-enoate
SMILESCCO/C=C(\C(=O)OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H16O5S/c1-4-18-9-12(13(14)17-3)19(15,16)11-7-5-10(2)6-8-11/h5-9H,4H2,1-3H3/b12-9+
InChIKeyPAEROHPMMFDRAF-FMIVXFBMSA-N
XLogP1.82
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 51.82
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 methyl (E)-3-ethoxy-2-(4-methylphenyl)sulfonylprop-2-enoate?
The IUPAC name of methyl (E)-3-ethoxy-2-(4-methylphenyl)sulfonylprop-2-enoate (CID 3005099) is methyl (E)-3-ethoxy-2-(4-methylphenyl)sulfonylprop-2-enoate.
What is the SMILES notation for methyl (E)-3-ethoxy-2-(4-methylphenyl)sulfonylprop-2-enoate?
The canonical SMILES for methyl (E)-3-ethoxy-2-(4-methylphenyl)sulfonylprop-2-enoate is CCO/C=C(\C(=O)OC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (E)-3-ethoxy-2-(4-methylphenyl)sulfonylprop-2-enoate?
The InChIKey is PAEROHPMMFDRAF-FMIVXFBMSA-N. The full InChI is InChI=1S/C13H16O5S/c1-4-18-9-12(13(14)17-3)19(15,16)11-7-5-10(2)6-8-11/h5-9H,4H2,1-3H3/b12-9+.
What are the key properties of methyl (E)-3-ethoxy-2-(4-methylphenyl)sulfonylprop-2-enoate?
methyl (E)-3-ethoxy-2-(4-methylphenyl)sulfonylprop-2-enoate has a molecular weight of 284.33 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-ethoxy-2-(4-methylphenyl)sulfonylprop-2-enoate is sourced from PubChem (CID 3005099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).