dimethyl 2-[(E)-3-(benzenesulfonyl)prop-2-enyl]propanedioate

C14H16O6S — CID 10086851

IUPACdimethyl 2-[(E)-3-(benzenesulfonyl)prop-2-enyl]propanedioate
SMILESCOC(=O)C(C/C=C/S(=O)(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C14H16O6S/c1-19-13(15)12(14(16)20-2)9-6-10-21(17,18)11-7-4-3-5-8-11/h3-8,10,12H,9H2,1-2H3/b10-6+
InChIKeyHDTPZRKNUUWKIM-UXBLZVDNSA-N
MW312.34 g/mol
LogP1.33
Rot. Bonds6

About dimethyl 2-[(E)-3-(benzenesulfonyl)prop-2-enyl]propanedioate

dimethyl 2-[(E)-3-(benzenesulfonyl)prop-2-enyl]propanedioate (PubChem CID 10086851) has the molecular formula C14H16O6S and a molecular weight of 312.34 g/mol. Its IUPAC name is dimethyl 2-[(E)-3-(benzenesulfonyl)prop-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-3-(benzenesulfonyl)prop-2-enyl]propanedioate
PubChem CID10086851
Molecular FormulaC14H16O6S
Molecular Weight312.34 g/mol
Exact Mass312.07
IUPAC Namedimethyl 2-[(E)-3-(benzenesulfonyl)prop-2-enyl]propanedioate
SMILESCOC(=O)C(C/C=C/S(=O)(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C14H16O6S/c1-19-13(15)12(14(16)20-2)9-6-10-21(17,18)11-7-4-3-5-8-11/h3-8,10,12H,9H2,1-2H3/b10-6+
InChIKeyHDTPZRKNUUWKIM-UXBLZVDNSA-N
XLogP1.33
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Methyl phenylsulfonyl acetate
CID 555619
Methyl 3-(phenylsulfonyl)propionate
CID 4193353
Diethyl [2-(phenylthio)ethyl]malonate
CID 73789
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
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

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-3-(benzenesulfonyl)prop-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-[(E)-3-(benzenesulfonyl)prop-2-enyl]propanedioate (CID 10086851) is dimethyl 2-[(E)-3-(benzenesulfonyl)prop-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(E)-3-(benzenesulfonyl)prop-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[(E)-3-(benzenesulfonyl)prop-2-enyl]propanedioate is COC(=O)C(C/C=C/S(=O)(=O)c1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-3-(benzenesulfonyl)prop-2-enyl]propanedioate?
The InChIKey is HDTPZRKNUUWKIM-UXBLZVDNSA-N. The full InChI is InChI=1S/C14H16O6S/c1-19-13(15)12(14(16)20-2)9-6-10-21(17,18)11-7-4-3-5-8-11/h3-8,10,12H,9H2,1-2H3/b10-6+.
What are the key properties of dimethyl 2-[(E)-3-(benzenesulfonyl)prop-2-enyl]propanedioate?
dimethyl 2-[(E)-3-(benzenesulfonyl)prop-2-enyl]propanedioate has a molecular weight of 312.34 g/mol, XLogP of 1.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-3-(benzenesulfonyl)prop-2-enyl]propanedioate is sourced from PubChem (CID 10086851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).