dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-[2-(benzenesulfonyl)prop-2-enyl]propanedioate

C24H24O8S2 — CID 10767849

IUPACdimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-[2-(benzenesulfonyl)prop-2-enyl]propanedioate
SMILESC=C=C(CC(CC(=C)S(=O)(=O)c1ccccc1)(C(=O)OC)C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H24O8S2/c1-5-19(34(29,30)21-14-10-7-11-15-21)17-24(22(25)31-3,23(26)32-4)16-18(2)33(27,28)20-12-8-6-9-13-20/h6-15H,1-2,16-17H2,3-4H3
InChIKeyAMSQYTJCIRZZMT-UHFFFAOYSA-N
MW504.58 g/mol
LogP3.23
Rot. Bonds10

About dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-[2-(benzenesulfonyl)prop-2-enyl]propanedioate

dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-[2-(benzenesulfonyl)prop-2-enyl]propanedioate (PubChem CID 10767849) has the molecular formula C24H24O8S2 and a molecular weight of 504.58 g/mol. Its IUPAC name is dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-[2-(benzenesulfonyl)prop-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-[2-(benzenesulfonyl)prop-2-enyl]propanedioate
PubChem CID10767849
Molecular FormulaC24H24O8S2
Molecular Weight504.58 g/mol
Exact Mass504.09
IUPAC Namedimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-[2-(benzenesulfonyl)prop-2-enyl]propanedioate
SMILESC=C=C(CC(CC(=C)S(=O)(=O)c1ccccc1)(C(=O)OC)C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H24O8S2/c1-5-19(34(29,30)21-14-10-7-11-15-21)17-24(22(25)31-3,23(26)32-4)16-18(2)33(27,28)20-12-8-6-9-13-20/h6-15H,1-2,16-17H2,3-4H3
InChIKeyAMSQYTJCIRZZMT-UHFFFAOYSA-N
XLogP3.23
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.58
LogP ≤ 53.23
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)prop-2-enyl]propanedioate
CID 10638838
methyl (2E)-8-(benzenesulfonyl)deca-2,8,9-trienoate
CID 102318627
buta-2,3-dien-2-ylsulfonylbenzene
CID 11830311
[4-(benzenesulfonyl)-2,2-bis(benzenesulfonyloxymethyl)pent-4-enyl] benzenesulfonate
CID 89088812
1-but-2-ynoxybuta-2,3-dien-2-ylsulfonylbenzene
CID 16724428
2-(benzenesulfonyl)prop-2-enyl acetate
CID 91999686
1-prop-2-enoxybuta-2,3-dien-2-ylsulfonylbenzene
CID 15758903
7-iodohepta-1,2-dien-3-ylsulfonylbenzene
CID 15751078
N-[2-(benzenesulfonyl)buta-2,3-dienyl]-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 102175793
trimethyl (1E)-6,7-bis(benzenesulfonyl)octa-1,7-diene-1,4,4-tricarboxylate
CID 11758059
dimethyl 2-(2-bromoprop-2-enyl)-2-[(E)-3-phenylprop-2-enyl]propanedioate
CID 134887314
2-(benzenesulfonyl)prop-2-enoxybenzene
CID 138971446

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-[2-(benzenesulfonyl)prop-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-[2-(benzenesulfonyl)prop-2-enyl]propanedioate (CID 10767849) is dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-[2-(benzenesulfonyl)prop-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-[2-(benzenesulfonyl)prop-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-[2-(benzenesulfonyl)prop-2-enyl]propanedioate is C=C=C(CC(CC(=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-[2-(benzenesulfonyl)prop-2-enyl]propanedioate?
The InChIKey is AMSQYTJCIRZZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O8S2/c1-5-19(34(29,30)21-14-10-7-11-15-21)17-24(22(25)31-3,23(26)32-4)16-18(2)33(27,28)20-12-8-6-9-13-20/h6-15H,1-2,16-17H2,3-4H3.
What are the key properties of dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-[2-(benzenesulfonyl)prop-2-enyl]propanedioate?
dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-[2-(benzenesulfonyl)prop-2-enyl]propanedioate has a molecular weight of 504.58 g/mol, XLogP of 3.23, 10 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-[2-(benzenesulfonyl)prop-2-enyl]propanedioate is sourced from PubChem (CID 10767849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).