ethyl (Z)-3-(dimethylamino)-2-(4-fluorophenyl)sulfonylprop-2-enoate

C13H16FNO4S — CID 66632248

IUPACethyl (Z)-3-(dimethylamino)-2-(4-fluorophenyl)sulfonylprop-2-enoate
SMILESCCOC(=O)/C(=C/N(C)C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H16FNO4S/c1-4-19-13(16)12(9-15(2)3)20(17,18)11-7-5-10(14)6-8-11/h5-9H,4H2,1-3H3/b12-9-
InChIKeyQKYAXDCKIIQCHX-XFXZXTDPSA-N
MW301.34 g/mol
LogP1.57
Rot. Bonds5

About ethyl (Z)-3-(dimethylamino)-2-(4-fluorophenyl)sulfonylprop-2-enoate

ethyl (Z)-3-(dimethylamino)-2-(4-fluorophenyl)sulfonylprop-2-enoate (PubChem CID 66632248) has the molecular formula C13H16FNO4S and a molecular weight of 301.34 g/mol. Its IUPAC name is ethyl (Z)-3-(dimethylamino)-2-(4-fluorophenyl)sulfonylprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(dimethylamino)-2-(4-fluorophenyl)sulfonylprop-2-enoate
PubChem CID66632248
Molecular FormulaC13H16FNO4S
Molecular Weight301.34 g/mol
Exact Mass301.08
IUPAC Nameethyl (Z)-3-(dimethylamino)-2-(4-fluorophenyl)sulfonylprop-2-enoate
SMILESCCOC(=O)/C(=C/N(C)C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H16FNO4S/c1-4-19-13(16)12(9-15(2)3)20(17,18)11-7-5-10(14)6-8-11/h5-9H,4H2,1-3H3/b12-9-
InChIKeyQKYAXDCKIIQCHX-XFXZXTDPSA-N
XLogP1.57
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.57
H-Bond Donors ≤ 50
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 ethyl (Z)-3-(dimethylamino)-2-(4-fluorophenyl)sulfonylprop-2-enoate?
The IUPAC name of ethyl (Z)-3-(dimethylamino)-2-(4-fluorophenyl)sulfonylprop-2-enoate (CID 66632248) is ethyl (Z)-3-(dimethylamino)-2-(4-fluorophenyl)sulfonylprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(dimethylamino)-2-(4-fluorophenyl)sulfonylprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(dimethylamino)-2-(4-fluorophenyl)sulfonylprop-2-enoate is CCOC(=O)/C(=C/N(C)C)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl (Z)-3-(dimethylamino)-2-(4-fluorophenyl)sulfonylprop-2-enoate?
The InChIKey is QKYAXDCKIIQCHX-XFXZXTDPSA-N. The full InChI is InChI=1S/C13H16FNO4S/c1-4-19-13(16)12(9-15(2)3)20(17,18)11-7-5-10(14)6-8-11/h5-9H,4H2,1-3H3/b12-9-.
What are the key properties of ethyl (Z)-3-(dimethylamino)-2-(4-fluorophenyl)sulfonylprop-2-enoate?
ethyl (Z)-3-(dimethylamino)-2-(4-fluorophenyl)sulfonylprop-2-enoate has a molecular weight of 301.34 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(dimethylamino)-2-(4-fluorophenyl)sulfonylprop-2-enoate is sourced from PubChem (CID 66632248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).