dimethyl 2-[(E)-4-(benzenesulfonyl)but-3-en-2-yl]propanedioate

C15H18O6S — CID 134900423

IUPACdimethyl 2-[(E)-4-(benzenesulfonyl)but-3-en-2-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(C)/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H18O6S/c1-11(13(14(16)20-2)15(17)21-3)9-10-22(18,19)12-7-5-4-6-8-12/h4-11,13H,1-3H3/b10-9+
InChIKeyUTQKQRHEKPXRCJ-MDZDMXLPSA-N
MW326.37 g/mol
LogP1.57
Rot. Bonds6

About dimethyl 2-[(E)-4-(benzenesulfonyl)but-3-en-2-yl]propanedioate

dimethyl 2-[(E)-4-(benzenesulfonyl)but-3-en-2-yl]propanedioate (PubChem CID 134900423) has the molecular formula C15H18O6S and a molecular weight of 326.37 g/mol. Its IUPAC name is dimethyl 2-[(E)-4-(benzenesulfonyl)but-3-en-2-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-4-(benzenesulfonyl)but-3-en-2-yl]propanedioate
PubChem CID134900423
Molecular FormulaC15H18O6S
Molecular Weight326.37 g/mol
Exact Mass326.08
IUPAC Namedimethyl 2-[(E)-4-(benzenesulfonyl)but-3-en-2-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(C)/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H18O6S/c1-11(13(14(16)20-2)15(17)21-3)9-10-22(18,19)12-7-5-4-6-8-12/h4-11,13H,1-3H3/b10-9+
InChIKeyUTQKQRHEKPXRCJ-MDZDMXLPSA-N
XLogP1.57
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl 2-[(E)-4-(benzenesulfonyl)but-3-en-2-yl]propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl phenylsulfonyl acetate
CID 555619
Methyl 3-(phenylsulfonyl)propionate
CID 4193353
Diethyl [2-(phenylthio)ethyl]malonate
CID 73789
Dimethyl 2-phenylsulfanylpropanedioate
CID 10868400
Dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-(2-bromoallyl)propanedioate
CID 394473
ethyl (2R)-2-[2-(benzenesulfonyl)ethyl]-2-fluoro-3-oxobutanoate
CID 102084436
4-Hexenoic acid, 2-(phenylsulfonyl)-, methyl ester, (E)-
CID 5371576
Methyl 2-(benzenesulfonyl)hept-6-enoate
CID 10924011
diethyl 2-[(E)-3-(benzenesulfonyl)prop-2-enyl]propanedioate
CID 11279245
Methyl 3-methyl-2-phenylsulfanylbutanoate
CID 12865612
Ethyl 4-(benzenesulfonyl)-3-oxobutanoate
CID 13816221
2-(Phenylsulfonyl)butanoic acid ethyl ester
CID 15130523

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-4-(benzenesulfonyl)but-3-en-2-yl]propanedioate?
The IUPAC name of dimethyl 2-[(E)-4-(benzenesulfonyl)but-3-en-2-yl]propanedioate (CID 134900423) is dimethyl 2-[(E)-4-(benzenesulfonyl)but-3-en-2-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(E)-4-(benzenesulfonyl)but-3-en-2-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(E)-4-(benzenesulfonyl)but-3-en-2-yl]propanedioate is COC(=O)C(C(=O)OC)C(C)/C=C/S(=O)(=O)c1ccccc1.
What is the InChIKey of dimethyl 2-[(E)-4-(benzenesulfonyl)but-3-en-2-yl]propanedioate?
The InChIKey is UTQKQRHEKPXRCJ-MDZDMXLPSA-N. The full InChI is InChI=1S/C15H18O6S/c1-11(13(14(16)20-2)15(17)21-3)9-10-22(18,19)12-7-5-4-6-8-12/h4-11,13H,1-3H3/b10-9+.
What are the key properties of dimethyl 2-[(E)-4-(benzenesulfonyl)but-3-en-2-yl]propanedioate?
dimethyl 2-[(E)-4-(benzenesulfonyl)but-3-en-2-yl]propanedioate has a molecular weight of 326.37 g/mol, XLogP of 1.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-4-(benzenesulfonyl)but-3-en-2-yl]propanedioate is sourced from PubChem (CID 134900423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).