dimethyl 2-[(Z)-3,4-bis(benzenesulfonyl)but-2-enyl]-2-prop-2-enylpropanedioate

C24H26O8S2 — CID 10029215

IUPACdimethyl 2-[(Z)-3,4-bis(benzenesulfonyl)but-2-enyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(C/C=C(/CS(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C24H26O8S2/c1-4-16-24(22(25)31-2,23(26)32-3)17-15-21(34(29,30)20-13-9-6-10-14-20)18-33(27,28)19-11-7-5-8-12-19/h4-15H,1,16-18H2,2-3H3/b21-15-
InChIKeyGDJQCDIUXUOQDX-QNGOZBTKSA-N
MW506.60 g/mol
LogP3.12
Rot. Bonds11

About dimethyl 2-[(Z)-3,4-bis(benzenesulfonyl)but-2-enyl]-2-prop-2-enylpropanedioate

dimethyl 2-[(Z)-3,4-bis(benzenesulfonyl)but-2-enyl]-2-prop-2-enylpropanedioate (PubChem CID 10029215) has the molecular formula C24H26O8S2 and a molecular weight of 506.60 g/mol. Its IUPAC name is dimethyl 2-[(Z)-3,4-bis(benzenesulfonyl)but-2-enyl]-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-[(Z)-3,4-bis(benzenesulfonyl)but-2-enyl]-2-prop-2-enylpropanedioate
PubChem CID10029215
Molecular FormulaC24H26O8S2
Molecular Weight506.60 g/mol
Exact Mass506.11
IUPAC Namedimethyl 2-[(Z)-3,4-bis(benzenesulfonyl)but-2-enyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(C/C=C(/CS(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C24H26O8S2/c1-4-16-24(22(25)31-2,23(26)32-3)17-15-21(34(29,30)20-13-9-6-10-14-20)18-33(27,28)19-11-7-5-8-12-19/h4-15H,1,16-18H2,2-3H3/b21-15-
InChIKeyGDJQCDIUXUOQDX-QNGOZBTKSA-N
XLogP3.12
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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
diethyl 2-[(E)-3-(benzenesulfonyl)prop-2-enyl]propanedioate
CID 11279245
methyl (E)-2-(benzenesulfonyl)-5-phenylpent-4-enoate
CID 10616427
dimethyl 2-[(E)-3-(benzenesulfonyl)prop-2-enyl]propanedioate
CID 10086851
methyl (3R)-2-(benzenesulfonyl)-3-methylpent-4-enoate
CID 11219383
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 (1S)-3-(benzenesulfonyl)-1-methylcyclopent-3-ene-1-carboxylate
CID 13943366
methyl (4E)-2-(benzenesulfonyl)deca-4,9-dienoate
CID 15564220
Dimethyl 2,2-bis[3-(benzenesulfonyl)penta-3,4-dienyl]propanedioate
CID 46243359
Ethyl 4-(benzenesulfonyl)-2-[2-(benzenesulfonyl)ethyl]-2-cyanobutanoate
CID 90814169

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(Z)-3,4-bis(benzenesulfonyl)but-2-enyl]-2-prop-2-enylpropanedioate?
The IUPAC name of dimethyl 2-[(Z)-3,4-bis(benzenesulfonyl)but-2-enyl]-2-prop-2-enylpropanedioate (CID 10029215) is dimethyl 2-[(Z)-3,4-bis(benzenesulfonyl)but-2-enyl]-2-prop-2-enylpropanedioate.
What is the SMILES notation for dimethyl 2-[(Z)-3,4-bis(benzenesulfonyl)but-2-enyl]-2-prop-2-enylpropanedioate?
The canonical SMILES for dimethyl 2-[(Z)-3,4-bis(benzenesulfonyl)but-2-enyl]-2-prop-2-enylpropanedioate is C=CCC(C/C=C(/CS(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(Z)-3,4-bis(benzenesulfonyl)but-2-enyl]-2-prop-2-enylpropanedioate?
The InChIKey is GDJQCDIUXUOQDX-QNGOZBTKSA-N. The full InChI is InChI=1S/C24H26O8S2/c1-4-16-24(22(25)31-2,23(26)32-3)17-15-21(34(29,30)20-13-9-6-10-14-20)18-33(27,28)19-11-7-5-8-12-19/h4-15H,1,16-18H2,2-3H3/b21-15-.
What are the key properties of dimethyl 2-[(Z)-3,4-bis(benzenesulfonyl)but-2-enyl]-2-prop-2-enylpropanedioate?
dimethyl 2-[(Z)-3,4-bis(benzenesulfonyl)but-2-enyl]-2-prop-2-enylpropanedioate has a molecular weight of 506.60 g/mol, XLogP of 3.12, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(Z)-3,4-bis(benzenesulfonyl)but-2-enyl]-2-prop-2-enylpropanedioate is sourced from PubChem (CID 10029215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).