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

C24H26O8S2 — CID 10006395

IUPACdimethyl 2-[2,3-bis(benzenesulfonyl)but-3-enyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(CC(C(=C)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C24H26O8S2/c1-5-16-24(22(25)31-3,23(26)32-4)17-21(34(29,30)20-14-10-7-11-15-20)18(2)33(27,28)19-12-8-6-9-13-19/h5-15,21H,1-2,16-17H2,3-4H3
InChIKeyAKWKVURDNUTKNL-UHFFFAOYSA-N
MW506.60 g/mol
LogP3.12
Rot. Bonds11

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

dimethyl 2-[2,3-bis(benzenesulfonyl)but-3-enyl]-2-prop-2-enylpropanedioate (PubChem CID 10006395) has the molecular formula C24H26O8S2 and a molecular weight of 506.60 g/mol. Its IUPAC name is dimethyl 2-[2,3-bis(benzenesulfonyl)but-3-enyl]-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-[2,3-bis(benzenesulfonyl)but-3-enyl]-2-prop-2-enylpropanedioate
PubChem CID10006395
Molecular FormulaC24H26O8S2
Molecular Weight506.60 g/mol
Exact Mass506.11
IUPAC Namedimethyl 2-[2,3-bis(benzenesulfonyl)but-3-enyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(CC(C(=C)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C24H26O8S2/c1-5-16-24(22(25)31-3,23(26)32-4)17-21(34(29,30)20-14-10-7-11-15-20)18(2)33(27,28)19-12-8-6-9-13-19/h5-15,21H,1-2,16-17H2,3-4H3
InChIKeyAKWKVURDNUTKNL-UHFFFAOYSA-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
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-[2,3-bis(benzenesulfonyl)but-3-enyl]-2-prop-2-enylpropanedioate?
The IUPAC name of dimethyl 2-[2,3-bis(benzenesulfonyl)but-3-enyl]-2-prop-2-enylpropanedioate (CID 10006395) is dimethyl 2-[2,3-bis(benzenesulfonyl)but-3-enyl]-2-prop-2-enylpropanedioate.
What is the SMILES notation for dimethyl 2-[2,3-bis(benzenesulfonyl)but-3-enyl]-2-prop-2-enylpropanedioate?
The canonical SMILES for dimethyl 2-[2,3-bis(benzenesulfonyl)but-3-enyl]-2-prop-2-enylpropanedioate is C=CCC(CC(C(=C)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[2,3-bis(benzenesulfonyl)but-3-enyl]-2-prop-2-enylpropanedioate?
The InChIKey is AKWKVURDNUTKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O8S2/c1-5-16-24(22(25)31-3,23(26)32-4)17-21(34(29,30)20-14-10-7-11-15-20)18(2)33(27,28)19-12-8-6-9-13-19/h5-15,21H,1-2,16-17H2,3-4H3.
What are the key properties of dimethyl 2-[2,3-bis(benzenesulfonyl)but-3-enyl]-2-prop-2-enylpropanedioate?
dimethyl 2-[2,3-bis(benzenesulfonyl)but-3-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-[2,3-bis(benzenesulfonyl)but-3-enyl]-2-prop-2-enylpropanedioate is sourced from PubChem (CID 10006395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).