ethyl (E)-3-(4-chlorophenyl)sulfonylprop-2-enoate

C11H11ClO4S — CID 6259227

IUPACethyl (E)-3-(4-chlorophenyl)sulfonylprop-2-enoate
SMILESCCOC(=O)/C=C/S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H11ClO4S/c1-2-16-11(13)7-8-17(14,15)10-5-3-9(12)4-6-10/h3-8H,2H2,1H3/b8-7+
InChIKeyVVCOXWLACWFIFD-BQYQJAHWSA-N
MW274.73 g/mol
LogP2.19
Rot. Bonds4

About ethyl (E)-3-(4-chlorophenyl)sulfonylprop-2-enoate

ethyl (E)-3-(4-chlorophenyl)sulfonylprop-2-enoate (PubChem CID 6259227) has the molecular formula C11H11ClO4S and a molecular weight of 274.73 g/mol. Its IUPAC name is ethyl (E)-3-(4-chlorophenyl)sulfonylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(4-chlorophenyl)sulfonylprop-2-enoate
PubChem CID6259227
Molecular FormulaC11H11ClO4S
Molecular Weight274.73 g/mol
Exact Mass274.01
IUPAC Nameethyl (E)-3-(4-chlorophenyl)sulfonylprop-2-enoate
SMILESCCOC(=O)/C=C/S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H11ClO4S/c1-2-16-11(13)7-8-17(14,15)10-5-3-9(12)4-6-10/h3-8H,2H2,1H3/b8-7+
InChIKeyVVCOXWLACWFIFD-BQYQJAHWSA-N
XLogP2.19
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.73
LogP ≤ 52.19
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 ethyl (E)-3-(4-chlorophenyl)sulfonylprop-2-enoate?
The IUPAC name of ethyl (E)-3-(4-chlorophenyl)sulfonylprop-2-enoate (CID 6259227) is ethyl (E)-3-(4-chlorophenyl)sulfonylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(4-chlorophenyl)sulfonylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-(4-chlorophenyl)sulfonylprop-2-enoate is CCOC(=O)/C=C/S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl (E)-3-(4-chlorophenyl)sulfonylprop-2-enoate?
The InChIKey is VVCOXWLACWFIFD-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H11ClO4S/c1-2-16-11(13)7-8-17(14,15)10-5-3-9(12)4-6-10/h3-8H,2H2,1H3/b8-7+.
What are the key properties of ethyl (E)-3-(4-chlorophenyl)sulfonylprop-2-enoate?
ethyl (E)-3-(4-chlorophenyl)sulfonylprop-2-enoate has a molecular weight of 274.73 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(4-chlorophenyl)sulfonylprop-2-enoate is sourced from PubChem (CID 6259227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).