methyl (E)-3-(4-acetamidophenyl)sulfonylprop-2-enoate

C12H13NO5S — CID 761471

IUPACmethyl (E)-3-(4-acetamidophenyl)sulfonylprop-2-enoate
SMILESCOC(=O)/C=C/S(=O)(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C12H13NO5S/c1-9(14)13-10-3-5-11(6-4-10)19(16,17)8-7-12(15)18-2/h3-8H,1-2H3,(H,13,14)/b8-7+
InChIKeyJGXNFHZQGMXIMT-BQYQJAHWSA-N
MW283.31 g/mol
LogP1.11
Rot. Bonds4

About methyl (E)-3-(4-acetamidophenyl)sulfonylprop-2-enoate

methyl (E)-3-(4-acetamidophenyl)sulfonylprop-2-enoate (PubChem CID 761471) has the molecular formula C12H13NO5S and a molecular weight of 283.31 g/mol. Its IUPAC name is methyl (E)-3-(4-acetamidophenyl)sulfonylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(4-acetamidophenyl)sulfonylprop-2-enoate
PubChem CID761471
Molecular FormulaC12H13NO5S
Molecular Weight283.31 g/mol
Exact Mass283.05
IUPAC Namemethyl (E)-3-(4-acetamidophenyl)sulfonylprop-2-enoate
SMILESCOC(=O)/C=C/S(=O)(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C12H13NO5S/c1-9(14)13-10-3-5-11(6-4-10)19(16,17)8-7-12(15)18-2/h3-8H,1-2H3,(H,13,14)/b8-7+
InChIKeyJGXNFHZQGMXIMT-BQYQJAHWSA-N
XLogP1.11
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 methyl (E)-3-(4-acetamidophenyl)sulfonylprop-2-enoate?
The IUPAC name of methyl (E)-3-(4-acetamidophenyl)sulfonylprop-2-enoate (CID 761471) is methyl (E)-3-(4-acetamidophenyl)sulfonylprop-2-enoate.
What is the SMILES notation for methyl (E)-3-(4-acetamidophenyl)sulfonylprop-2-enoate?
The canonical SMILES for methyl (E)-3-(4-acetamidophenyl)sulfonylprop-2-enoate is COC(=O)/C=C/S(=O)(=O)c1ccc(NC(C)=O)cc1.
What is the InChIKey of methyl (E)-3-(4-acetamidophenyl)sulfonylprop-2-enoate?
The InChIKey is JGXNFHZQGMXIMT-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H13NO5S/c1-9(14)13-10-3-5-11(6-4-10)19(16,17)8-7-12(15)18-2/h3-8H,1-2H3,(H,13,14)/b8-7+.
What are the key properties of methyl (E)-3-(4-acetamidophenyl)sulfonylprop-2-enoate?
methyl (E)-3-(4-acetamidophenyl)sulfonylprop-2-enoate has a molecular weight of 283.31 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(4-acetamidophenyl)sulfonylprop-2-enoate is sourced from PubChem (CID 761471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).