ethyl (Z)-3-(benzenesulfonyl)-3-fluoro-2-methylprop-2-enoate

C12H13FO4S — CID 134920772

IUPACethyl (Z)-3-(benzenesulfonyl)-3-fluoro-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C(/F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H13FO4S/c1-3-17-12(14)9(2)11(13)18(15,16)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3/b11-9-
InChIKeyDLSGYMMMOYPLDJ-LUAWRHEFSA-N
MW272.30 g/mol
LogP2.22
Rot. Bonds4

About ethyl (Z)-3-(benzenesulfonyl)-3-fluoro-2-methylprop-2-enoate

ethyl (Z)-3-(benzenesulfonyl)-3-fluoro-2-methylprop-2-enoate (PubChem CID 134920772) has the molecular formula C12H13FO4S and a molecular weight of 272.30 g/mol. Its IUPAC name is ethyl (Z)-3-(benzenesulfonyl)-3-fluoro-2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(benzenesulfonyl)-3-fluoro-2-methylprop-2-enoate
PubChem CID134920772
Molecular FormulaC12H13FO4S
Molecular Weight272.30 g/mol
Exact Mass272.05
IUPAC Nameethyl (Z)-3-(benzenesulfonyl)-3-fluoro-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C(/F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H13FO4S/c1-3-17-12(14)9(2)11(13)18(15,16)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3/b11-9-
InChIKeyDLSGYMMMOYPLDJ-LUAWRHEFSA-N
XLogP2.22
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.22
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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Related Compounds

Ethyl (phenylsulphonyl)acetate
CID 82078
Methyl 3-(phenylsulfonyl)propionate
CID 4193353
2-(Benzenesulfonyl)ethyl prop-2-enoate
CID 44377390
2-(Benzenesulfonyl)ethyl acetate
CID 44377376
methyl (E)-2-methyl-3-(4-methylphenyl)sulfonylprop-2-enoate
CID 14112892
Ethyl 2-((phenylsulfonyl)methyl)acrylate
CID 361163
Acrylic acid, 3-(phenylsulfinyl)-, ethyl ester
CID 6435232
Methyl 2-(4-fluorobenzenesulfonyl)acetate
CID 28940039
2-(benzenesulfonyl)ethyl (E)-oct-2-enoate
CID 44377391
Ethyl 2-fluoro-2-(phenylsulfonyl)acetate
CID 14064388
Methyl 2-(benzenesulfonyl)-2-fluoroacetate
CID 14929166
Ethyl 2-(benzenesulfonyl)-1-fluorocyclopropane-1-carboxylate
CID 135063084

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(benzenesulfonyl)-3-fluoro-2-methylprop-2-enoate?
The IUPAC name of ethyl (Z)-3-(benzenesulfonyl)-3-fluoro-2-methylprop-2-enoate (CID 134920772) is ethyl (Z)-3-(benzenesulfonyl)-3-fluoro-2-methylprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(benzenesulfonyl)-3-fluoro-2-methylprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(benzenesulfonyl)-3-fluoro-2-methylprop-2-enoate is CCOC(=O)/C(C)=C(/F)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl (Z)-3-(benzenesulfonyl)-3-fluoro-2-methylprop-2-enoate?
The InChIKey is DLSGYMMMOYPLDJ-LUAWRHEFSA-N. The full InChI is InChI=1S/C12H13FO4S/c1-3-17-12(14)9(2)11(13)18(15,16)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3/b11-9-.
What are the key properties of ethyl (Z)-3-(benzenesulfonyl)-3-fluoro-2-methylprop-2-enoate?
ethyl (Z)-3-(benzenesulfonyl)-3-fluoro-2-methylprop-2-enoate has a molecular weight of 272.30 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(benzenesulfonyl)-3-fluoro-2-methylprop-2-enoate is sourced from PubChem (CID 134920772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).