tetramethyl 3,9-bis(benzenesulfonyl)undeca-1,2,9,10-tetraene-4,4,6,6-tetracarboxylate

C31H32O12S2 — CID 135064990

About tetramethyl 3,9-bis(benzenesulfonyl)undeca-1,2,9,10-tetraene-4,4,6,6-tetracarboxylate

tetramethyl 3,9-bis(benzenesulfonyl)undeca-1,2,9,10-tetraene-4,4,6,6-tetracarboxylate (PubChem CID 135064990) has the molecular formula C31H32O12S2 and a molecular weight of 660.72 g/mol. Its IUPAC name is tetramethyl 3,9-bis(benzenesulfonyl)undeca-1,2,9,10-tetraene-4,4,6,6-tetracarboxylate.

Molecular Properties

• Compound Name: tetramethyl 3,9-bis(benzenesulfonyl)undeca-1,2,9,10-tetraene-4,4,6,6-tetracarboxylate
• PubChem CID: 135064990
• Molecular Formula: C31H32O12S2
• Molecular Weight: 660.72 g/mol
• Exact Mass: 660.13
• IUPAC Name: tetramethyl 3,9-bis(benzenesulfonyl)undeca-1,2,9,10-tetraene-4,4,6,6-tetracarboxylate
• SMILES: C=C=C(CC(CC(CC(=C=C)S(=O)(=O)c1ccccc1)(C(=O)OC)C(=O)OC)(C(=O)OC)C(=O)OC)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C31H32O12S2/c1-7-22(44(36,37)24-15-11-9-12-16-24)19-30(26(32)40-3,27(33)41-4)21-31(28(34)42-5,29(35)43-6)20-23(8-2)45(38,39)25-17-13-10-14-18-25/h9-18H,1-2,19-21H2,3-6H3
• InChIKey: VFWCQYNYHCZNNX-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 173.48 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.72
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetramethyl 3,9-bis(benzenesulfonyl)undeca-1,2,9,10-tetraene-4,4,6,6-tetracarboxylate?

The IUPAC name of tetramethyl 3,9-bis(benzenesulfonyl)undeca-1,2,9,10-tetraene-4,4,6,6-tetracarboxylate (CID 135064990) is tetramethyl 3,9-bis(benzenesulfonyl)undeca-1,2,9,10-tetraene-4,4,6,6-tetracarboxylate.

What is the SMILES notation for tetramethyl 3,9-bis(benzenesulfonyl)undeca-1,2,9,10-tetraene-4,4,6,6-tetracarboxylate?

The canonical SMILES for tetramethyl 3,9-bis(benzenesulfonyl)undeca-1,2,9,10-tetraene-4,4,6,6-tetracarboxylate is C=C=C(CC(CC(CC(=C=C)S(=O)(=O)c1ccccc1)(C(=O)OC)C(=O)OC)(C(=O)OC)C(=O)OC)S(=O)(=O)c1ccccc1.

What is the InChIKey of tetramethyl 3,9-bis(benzenesulfonyl)undeca-1,2,9,10-tetraene-4,4,6,6-tetracarboxylate?

The InChIKey is VFWCQYNYHCZNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32O12S2/c1-7-22(44(36,37)24-15-11-9-12-16-24)19-30(26(32)40-3,27(33)41-4)21-31(28(34)42-5,29(35)43-6)20-23(8-2)45(38,39)25-17-13-10-14-18-25/h9-18H,1-2,19-21H2,3-6H3.

What are the key properties of tetramethyl 3,9-bis(benzenesulfonyl)undeca-1,2,9,10-tetraene-4,4,6,6-tetracarboxylate?

tetramethyl 3,9-bis(benzenesulfonyl)undeca-1,2,9,10-tetraene-4,4,6,6-tetracarboxylate has a molecular weight of 660.72 g/mol, XLogP of 3.11, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tetramethyl 3,9-bis(benzenesulfonyl)undeca-1,2,9,10-tetraene-4,4,6,6-tetracarboxylate is sourced from PubChem (CID 135064990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).