dimethyl 2-[2-(benzenesulfonyl)-1,1-dideuteriobuta-2,3-dienyl]-2-[3-(benzenesulfonyl)penta-3,4-dienyl]propanedioate

C26H26O8S2 — CID 135063931

About dimethyl 2-[2-(benzenesulfonyl)-1,1-dideuteriobuta-2,3-dienyl]-2-[3-(benzenesulfonyl)penta-3,4-dienyl]propanedioate

dimethyl 2-[2-(benzenesulfonyl)-1,1-dideuteriobuta-2,3-dienyl]-2-[3-(benzenesulfonyl)penta-3,4-dienyl]propanedioate (PubChem CID 135063931) has the molecular formula C26H26O8S2 and a molecular weight of 532.63 g/mol. Its IUPAC name is dimethyl 2-[2-(benzenesulfonyl)-1,1-dideuteriobuta-2,3-dienyl]-2-[3-(benzenesulfonyl)penta-3,4-dienyl]propanedioate.

Molecular Properties

• Compound Name: dimethyl 2-[2-(benzenesulfonyl)-1,1-dideuteriobuta-2,3-dienyl]-2-[3-(benzenesulfonyl)penta-3,4-dienyl]propanedioate
• PubChem CID: 135063931
• Molecular Formula: C26H26O8S2
• Molecular Weight: 532.63 g/mol
• Exact Mass: 532.12
• IUPAC Name: dimethyl 2-[2-(benzenesulfonyl)-1,1-dideuteriobuta-2,3-dienyl]-2-[3-(benzenesulfonyl)penta-3,4-dienyl]propanedioate
• SMILES: [2H]C([2H])(C(=C=C)S(=O)(=O)c1ccccc1)C(CCC(=C=C)S(=O)(=O)c1ccccc1)(C(=O)OC)C(=O)OC
• InChI: InChI=1S/C26H26O8S2/c1-5-20(35(29,30)22-13-9-7-10-14-22)17-18-26(24(27)33-3,25(28)34-4)19-21(6-2)36(31,32)23-15-11-8-12-16-23/h7-16H,1-2,17-19H2,3-4H3/i19D2
• InChIKey: LCTCCWKSBSFSOA-FKUWIZNHSA-N
• XLogP: 3.77
• TPSA: 120.88 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.63
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-(benzenesulfonyl)-1,1-dideuteriobuta-2,3-dienyl]-2-[3-(benzenesulfonyl)penta-3,4-dienyl]propanedioate?

The IUPAC name of dimethyl 2-[2-(benzenesulfonyl)-1,1-dideuteriobuta-2,3-dienyl]-2-[3-(benzenesulfonyl)penta-3,4-dienyl]propanedioate (CID 135063931) is dimethyl 2-[2-(benzenesulfonyl)-1,1-dideuteriobuta-2,3-dienyl]-2-[3-(benzenesulfonyl)penta-3,4-dienyl]propanedioate.

What is the SMILES notation for dimethyl 2-[2-(benzenesulfonyl)-1,1-dideuteriobuta-2,3-dienyl]-2-[3-(benzenesulfonyl)penta-3,4-dienyl]propanedioate?

The canonical SMILES for dimethyl 2-[2-(benzenesulfonyl)-1,1-dideuteriobuta-2,3-dienyl]-2-[3-(benzenesulfonyl)penta-3,4-dienyl]propanedioate is [2H]C([2H])(C(=C=C)S(=O)(=O)c1ccccc1)C(CCC(=C=C)S(=O)(=O)c1ccccc1)(C(=O)OC)C(=O)OC.

What is the InChIKey of dimethyl 2-[2-(benzenesulfonyl)-1,1-dideuteriobuta-2,3-dienyl]-2-[3-(benzenesulfonyl)penta-3,4-dienyl]propanedioate?

The InChIKey is LCTCCWKSBSFSOA-FKUWIZNHSA-N. The full InChI is InChI=1S/C26H26O8S2/c1-5-20(35(29,30)22-13-9-7-10-14-22)17-18-26(24(27)33-3,25(28)34-4)19-21(6-2)36(31,32)23-15-11-8-12-16-23/h7-16H,1-2,17-19H2,3-4H3/i19D2.

What are the key properties of dimethyl 2-[2-(benzenesulfonyl)-1,1-dideuteriobuta-2,3-dienyl]-2-[3-(benzenesulfonyl)penta-3,4-dienyl]propanedioate?

dimethyl 2-[2-(benzenesulfonyl)-1,1-dideuteriobuta-2,3-dienyl]-2-[3-(benzenesulfonyl)penta-3,4-dienyl]propanedioate has a molecular weight of 532.63 g/mol, XLogP of 3.77, 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)-1,1-dideuteriobuta-2,3-dienyl]-2-[3-(benzenesulfonyl)penta-3,4-dienyl]propanedioate is sourced from PubChem (CID 135063931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).