dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-[(E)-4-(benzenesulfonyl)but-3-enyl]propanedioate

C25H26O8S2 — CID 10720710

IUPACdimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-[(E)-4-(benzenesulfonyl)but-3-enyl]propanedioate
SMILESC=C=C(CC(CC/C=C/S(=O)(=O)c1ccccc1)(C(=O)OC)C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H26O8S2/c1-4-20(35(30,31)22-15-9-6-10-16-22)19-25(23(26)32-2,24(27)33-3)17-11-12-18-34(28,29)21-13-7-5-8-14-21/h5-10,12-16,18H,1,11,17,19H2,2-3H3/b18-12+
InChIKeyYFLCURNKDNOGAQ-LDADJPATSA-N
MW518.61 g/mol
LogP3.62
Rot. Bonds11

About dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-[(E)-4-(benzenesulfonyl)but-3-enyl]propanedioate

dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-[(E)-4-(benzenesulfonyl)but-3-enyl]propanedioate (PubChem CID 10720710) has the molecular formula C25H26O8S2 and a molecular weight of 518.61 g/mol. Its IUPAC name is dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-[(E)-4-(benzenesulfonyl)but-3-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-[(E)-4-(benzenesulfonyl)but-3-enyl]propanedioate
PubChem CID10720710
Molecular FormulaC25H26O8S2
Molecular Weight518.61 g/mol
Exact Mass518.11
IUPAC Namedimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-[(E)-4-(benzenesulfonyl)but-3-enyl]propanedioate
SMILESC=C=C(CC(CC/C=C/S(=O)(=O)c1ccccc1)(C(=O)OC)C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H26O8S2/c1-4-20(35(30,31)22-15-9-6-10-16-22)19-25(23(26)32-2,24(27)33-3)17-11-12-18-34(28,29)21-13-7-5-8-14-21/h5-10,12-16,18H,1,11,17,19H2,2-3H3/b18-12+
InChIKeyYFLCURNKDNOGAQ-LDADJPATSA-N
XLogP3.62
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-(2-bromoallyl)propanedioate
CID 394473
diethyl 2-[(E)-3-(benzenesulfonyl)prop-2-enyl]propanedioate
CID 11279245
methyl (E)-2-(benzenesulfonyl)-5-phenylpent-4-enoate
CID 10616427
dimethyl (3aS,4S)-4,6-bis(benzenesulfonyl)-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate
CID 394475
dimethyl 2-[(E)-3-(benzenesulfonyl)prop-2-enyl]propanedioate
CID 10086851
Dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-but-3-ynylpropanedioate
CID 11360884
Dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-(4-phenylbut-3-ynyl)propanedioate
CID 11419606
methyl (1R,2R)-4-(benzenesulfonyl)-2-methylcyclohex-3-ene-1-carboxylate
CID 13897753
Methyl 4-(benzenesulfonyl)cyclohex-3-ene-1-carboxylate
CID 13897758
Methyl 3-(benzenesulfonyl)cyclohex-3-ene-1-carboxylate
CID 13897759
Dimethyl 2,2-bis[3-(benzenesulfonyl)penta-3,4-dienyl]propanedioate
CID 46243359
Dimethyl 2-phenylsulfanylcyclobutane-1,1-dicarboxylate
CID 85697775

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-[(E)-4-(benzenesulfonyl)but-3-enyl]propanedioate?
The IUPAC name of dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-[(E)-4-(benzenesulfonyl)but-3-enyl]propanedioate (CID 10720710) is dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-[(E)-4-(benzenesulfonyl)but-3-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-[(E)-4-(benzenesulfonyl)but-3-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-[(E)-4-(benzenesulfonyl)but-3-enyl]propanedioate is C=C=C(CC(CC/C=C/S(=O)(=O)c1ccccc1)(C(=O)OC)C(=O)OC)S(=O)(=O)c1ccccc1.
What is the InChIKey of dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-[(E)-4-(benzenesulfonyl)but-3-enyl]propanedioate?
The InChIKey is YFLCURNKDNOGAQ-LDADJPATSA-N. The full InChI is InChI=1S/C25H26O8S2/c1-4-20(35(30,31)22-15-9-6-10-16-22)19-25(23(26)32-2,24(27)33-3)17-11-12-18-34(28,29)21-13-7-5-8-14-21/h5-10,12-16,18H,1,11,17,19H2,2-3H3/b18-12+.
What are the key properties of dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-[(E)-4-(benzenesulfonyl)but-3-enyl]propanedioate?
dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-[(E)-4-(benzenesulfonyl)but-3-enyl]propanedioate has a molecular weight of 518.61 g/mol, XLogP of 3.62, 11 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-[(E)-4-(benzenesulfonyl)but-3-enyl]propanedioate is sourced from PubChem (CID 10720710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).