methyl 2-(benzenesulfonyl)-3-ethoxyprop-2-enoate

C12H14O5S — CID 86698553

IUPACmethyl 2-(benzenesulfonyl)-3-ethoxyprop-2-enoate
SMILESCCOC=C(C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H14O5S/c1-3-17-9-11(12(13)16-2)18(14,15)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
InChIKeyXDJSVKBICUFRRL-UHFFFAOYSA-N
MW270.31 g/mol
LogP1.51
Rot. Bonds5

About methyl 2-(benzenesulfonyl)-3-ethoxyprop-2-enoate

methyl 2-(benzenesulfonyl)-3-ethoxyprop-2-enoate (PubChem CID 86698553) has the molecular formula C12H14O5S and a molecular weight of 270.31 g/mol. Its IUPAC name is methyl 2-(benzenesulfonyl)-3-ethoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl 2-(benzenesulfonyl)-3-ethoxyprop-2-enoate
PubChem CID86698553
Molecular FormulaC12H14O5S
Molecular Weight270.31 g/mol
Exact Mass270.06
IUPAC Namemethyl 2-(benzenesulfonyl)-3-ethoxyprop-2-enoate
SMILESCCOC=C(C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H14O5S/c1-3-17-9-11(12(13)16-2)18(14,15)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
InChIKeyXDJSVKBICUFRRL-UHFFFAOYSA-N
XLogP1.51
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 51.51
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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Related Compounds

Ethyl (phenylsulphonyl)acetate
CID 82078
Methyl phenylsulfonyl acetate
CID 555619
Methyl 3-(phenylsulfonyl)propionate
CID 4193353
ethyl (2E,4E)-5-hydroxy-2-phenylsulfanylpenta-2,4-dienoate
CID 14373064
Sulfone, 2-acetoxypropyl phenyl
CID 538760
2-Propenoic acid, 2-(phenylthio)ethyl ester
CID 22676929
2-(Benzenesulfonyl)ethyl prop-2-enoate
CID 44377390
2-(Benzenesulfonyl)ethyl acetate
CID 44377376
Acrylic acid, 3-(phenylthio)-, ethyl ester
CID 5373873
Ethyl 2-((phenylsulfonyl)methyl)acrylate
CID 361163
Methyl 2-(benzenesulfonyl)-2-fluoroacetate
CID 14929166
Acrylic acid, 3-(phenylsulfinyl)-, ethyl ester
CID 6435232

Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzenesulfonyl)-3-ethoxyprop-2-enoate?
The IUPAC name of methyl 2-(benzenesulfonyl)-3-ethoxyprop-2-enoate (CID 86698553) is methyl 2-(benzenesulfonyl)-3-ethoxyprop-2-enoate.
What is the SMILES notation for methyl 2-(benzenesulfonyl)-3-ethoxyprop-2-enoate?
The canonical SMILES for methyl 2-(benzenesulfonyl)-3-ethoxyprop-2-enoate is CCOC=C(C(=O)OC)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 2-(benzenesulfonyl)-3-ethoxyprop-2-enoate?
The InChIKey is XDJSVKBICUFRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5S/c1-3-17-9-11(12(13)16-2)18(14,15)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3.
What are the key properties of methyl 2-(benzenesulfonyl)-3-ethoxyprop-2-enoate?
methyl 2-(benzenesulfonyl)-3-ethoxyprop-2-enoate has a molecular weight of 270.31 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzenesulfonyl)-3-ethoxyprop-2-enoate is sourced from PubChem (CID 86698553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).