dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-[(5-oxo-2H-furan-3-yl)methyl]propanedioate

C20H20O8S — CID 10002207

IUPACdimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-[(5-oxo-2H-furan-3-yl)methyl]propanedioate
SMILESC=C=C(CC(CC1=CC(=O)OC1)(C(=O)OC)C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H20O8S/c1-4-15(29(24,25)16-8-6-5-7-9-16)12-20(18(22)26-2,19(23)27-3)11-14-10-17(21)28-13-14/h5-10H,1,11-13H2,2-3H3
InChIKeyZQGNDVYRHLJDBL-UHFFFAOYSA-N
MW420.44 g/mol
LogP1.72
Rot. Bonds8

About dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-[(5-oxo-2H-furan-3-yl)methyl]propanedioate

dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-[(5-oxo-2H-furan-3-yl)methyl]propanedioate (PubChem CID 10002207) has the molecular formula C20H20O8S and a molecular weight of 420.44 g/mol. Its IUPAC name is dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-[(5-oxo-2H-furan-3-yl)methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-[(5-oxo-2H-furan-3-yl)methyl]propanedioate
PubChem CID10002207
Molecular FormulaC20H20O8S
Molecular Weight420.44 g/mol
Exact Mass420.09
IUPAC Namedimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-[(5-oxo-2H-furan-3-yl)methyl]propanedioate
SMILESC=C=C(CC(CC1=CC(=O)OC1)(C(=O)OC)C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H20O8S/c1-4-15(29(24,25)16-8-6-5-7-9-16)12-20(18(22)26-2,19(23)27-3)11-14-10-17(21)28-13-14/h5-10H,1,11-13H2,2-3H3
InChIKeyZQGNDVYRHLJDBL-UHFFFAOYSA-N
XLogP1.72
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-[(5-oxo-2H-furan-3-yl)methyl]propanedioate with MolForge

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Related Compounds

Methyl 3-(benzenesulfonyl)-2-ethenyloxane-3-carboxylate
CID 15437502
Dihexyl 2-(4-methylphenyl)sulfonyl-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate
CID 20144759
Sodium trimethyl 6,7-bis(benzenesulfonyl)octa-1,7-diene-1,3,3-tricarboxylate
CID 9985772
Trimethyl 6,7-bis(benzenesulfonyl)octa-1,7-diene-1,3,3-tricarboxylate
CID 9985773
dimethyl (3aR,4R)-6-(benzenesulfonyl)-4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate
CID 10004532
dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[2-(4-methylphenyl)sulfonylbut-3-enyl]propanedioate
CID 10253332
dimethyl 2-[(E)-4-acetyloxy-3-methylbut-2-enyl]-2-[2-(4-methylphenyl)sulfonylbut-3-enyl]propanedioate
CID 10253977
Trimethyl 6-(benzenesulfonyl)octa-1,6,7-triene-1,3,3-tricarboxylate
CID 10387506
dimethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[2-(4-methylphenyl)sulfonylbut-3-enyl]propanedioate
CID 10479746
sodium trimethyl (1E)-7,8-bis(benzenesulfonyl)nona-1,8-diene-1,5,5-tricarboxylate
CID 10579472
trimethyl (1E)-7,8-bis(benzenesulfonyl)nona-1,8-diene-1,5,5-tricarboxylate
CID 10579473
trimethyl (1E)-7-(benzenesulfonyl)nona-1,7,8-triene-1,5,5-tricarboxylate
CID 10646579

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-[(5-oxo-2H-furan-3-yl)methyl]propanedioate?
The IUPAC name of dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-[(5-oxo-2H-furan-3-yl)methyl]propanedioate (CID 10002207) is dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-[(5-oxo-2H-furan-3-yl)methyl]propanedioate.
What is the SMILES notation for dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-[(5-oxo-2H-furan-3-yl)methyl]propanedioate?
The canonical SMILES for dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-[(5-oxo-2H-furan-3-yl)methyl]propanedioate is C=C=C(CC(CC1=CC(=O)OC1)(C(=O)OC)C(=O)OC)S(=O)(=O)c1ccccc1.
What is the InChIKey of dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-[(5-oxo-2H-furan-3-yl)methyl]propanedioate?
The InChIKey is ZQGNDVYRHLJDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O8S/c1-4-15(29(24,25)16-8-6-5-7-9-16)12-20(18(22)26-2,19(23)27-3)11-14-10-17(21)28-13-14/h5-10H,1,11-13H2,2-3H3.
What are the key properties of dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-[(5-oxo-2H-furan-3-yl)methyl]propanedioate?
dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-[(5-oxo-2H-furan-3-yl)methyl]propanedioate has a molecular weight of 420.44 g/mol, XLogP of 1.72, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-[(5-oxo-2H-furan-3-yl)methyl]propanedioate is sourced from PubChem (CID 10002207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).