dimethyl 2-[(E)-4-(benzenesulfonyl)but-2-enyl]propanedioate

C15H18O6S — CID 134951579

IUPACdimethyl 2-[(E)-4-(benzenesulfonyl)but-2-enyl]propanedioate
SMILESCOC(=O)C(C/C=C/CS(=O)(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C15H18O6S/c1-20-14(16)13(15(17)21-2)10-6-7-11-22(18,19)12-8-4-3-5-9-12/h3-9,13H,10-11H2,1-2H3/b7-6+
InChIKeyFJNKMNRXDBVUQT-VOTSOKGWSA-N
MW326.37 g/mol
LogP1.37
Rot. Bonds7

About dimethyl 2-[(E)-4-(benzenesulfonyl)but-2-enyl]propanedioate

dimethyl 2-[(E)-4-(benzenesulfonyl)but-2-enyl]propanedioate (PubChem CID 134951579) has the molecular formula C15H18O6S and a molecular weight of 326.37 g/mol. Its IUPAC name is dimethyl 2-[(E)-4-(benzenesulfonyl)but-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-4-(benzenesulfonyl)but-2-enyl]propanedioate
PubChem CID134951579
Molecular FormulaC15H18O6S
Molecular Weight326.37 g/mol
Exact Mass326.08
IUPAC Namedimethyl 2-[(E)-4-(benzenesulfonyl)but-2-enyl]propanedioate
SMILESCOC(=O)C(C/C=C/CS(=O)(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C15H18O6S/c1-20-14(16)13(15(17)21-2)10-6-7-11-22(18,19)12-8-4-3-5-9-12/h3-9,13H,10-11H2,1-2H3/b7-6+
InChIKeyFJNKMNRXDBVUQT-VOTSOKGWSA-N
XLogP1.37
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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
2-(Benzenesulfonyl)ethyl acetate
CID 44377376
Ethyl 5-[(4-methylphenyl)sulfonyl]-3-oxopentanoate
CID 71310786
Diethyl [2-(phenylthio)ethyl]malonate
CID 73789
Methyl 2-(benzenesulfonyl)-2-fluoroacetate
CID 14929166
Ethyl 2-(benzenesulfonyl)-1-fluorocyclopropane-1-carboxylate
CID 135063084
Ethyl 2-(benzenesulfonyl)propanoate
CID 10728867
Dimethyl 2-phenylsulfanylpropanedioate
CID 10868400
Dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-(2-bromoallyl)propanedioate
CID 394473
Ethyl 3-(phenylsulfonyl)propanoate
CID 14936371

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-4-(benzenesulfonyl)but-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-[(E)-4-(benzenesulfonyl)but-2-enyl]propanedioate (CID 134951579) is dimethyl 2-[(E)-4-(benzenesulfonyl)but-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(E)-4-(benzenesulfonyl)but-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[(E)-4-(benzenesulfonyl)but-2-enyl]propanedioate is COC(=O)C(C/C=C/CS(=O)(=O)c1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-4-(benzenesulfonyl)but-2-enyl]propanedioate?
The InChIKey is FJNKMNRXDBVUQT-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H18O6S/c1-20-14(16)13(15(17)21-2)10-6-7-11-22(18,19)12-8-4-3-5-9-12/h3-9,13H,10-11H2,1-2H3/b7-6+.
What are the key properties of dimethyl 2-[(E)-4-(benzenesulfonyl)but-2-enyl]propanedioate?
dimethyl 2-[(E)-4-(benzenesulfonyl)but-2-enyl]propanedioate has a molecular weight of 326.37 g/mol, XLogP of 1.37, 7 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-2-enyl]propanedioate is sourced from PubChem (CID 134951579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).