sodium trimethyl (1E)-7,8-bis(benzenesulfonyl)nona-1,8-diene-1,5,5-tricarboxylate

C27H29NaO10S2 — CID 10579472

About sodium trimethyl (1E)-7,8-bis(benzenesulfonyl)nona-1,8-diene-1,5,5-tricarboxylate

sodium trimethyl (1E)-7,8-bis(benzenesulfonyl)nona-1,8-diene-1,5,5-tricarboxylate (PubChem CID 10579472) has the molecular formula C27H29NaO10S2 and a molecular weight of 600.64 g/mol. Its IUPAC name is sodium trimethyl (1E)-7,8-bis(benzenesulfonyl)nona-1,8-diene-1,5,5-tricarboxylate.

Molecular Properties

• Compound Name: sodium trimethyl (1E)-7,8-bis(benzenesulfonyl)nona-1,8-diene-1,5,5-tricarboxylate
• PubChem CID: 10579472
• Molecular Formula: C27H29NaO10S2
• Molecular Weight: 600.64 g/mol
• Exact Mass: 600.11
• IUPAC Name: sodium trimethyl (1E)-7,8-bis(benzenesulfonyl)nona-1,8-diene-1,5,5-tricarboxylate
• SMILES: C=C([C-](CC(CC/C=C/C(=O)OC)(C(=O)OC)C(=O)OC)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.[Na+]
• InChI: InChI=1S/C27H29O10S2.Na/c1-20(38(31,32)21-13-7-5-8-14-21)23(39(33,34)22-15-9-6-10-16-22)19-27(25(29)36-3,26(30)37-4)18-12-11-17-24(28)35-2;/h5-11,13-17H,1,12,18-19H2,2-4H3;/q-1;+1/b17-11+
• InChIKey: GGMJCZSVCIVFDQ-SJDTYFKWSA-N
• XLogP: 0.22
• TPSA: 147.18 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.64
LogP ≤ 5	0.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium trimethyl (1E)-7,8-bis(benzenesulfonyl)nona-1,8-diene-1,5,5-tricarboxylate?

The IUPAC name of sodium trimethyl (1E)-7,8-bis(benzenesulfonyl)nona-1,8-diene-1,5,5-tricarboxylate (CID 10579472) is sodium trimethyl (1E)-7,8-bis(benzenesulfonyl)nona-1,8-diene-1,5,5-tricarboxylate.

What is the SMILES notation for sodium trimethyl (1E)-7,8-bis(benzenesulfonyl)nona-1,8-diene-1,5,5-tricarboxylate?

The canonical SMILES for sodium trimethyl (1E)-7,8-bis(benzenesulfonyl)nona-1,8-diene-1,5,5-tricarboxylate is C=C([C-](CC(CC/C=C/C(=O)OC)(C(=O)OC)C(=O)OC)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.[Na+].

What is the InChIKey of sodium trimethyl (1E)-7,8-bis(benzenesulfonyl)nona-1,8-diene-1,5,5-tricarboxylate?

The InChIKey is GGMJCZSVCIVFDQ-SJDTYFKWSA-N. The full InChI is InChI=1S/C27H29O10S2.Na/c1-20(38(31,32)21-13-7-5-8-14-21)23(39(33,34)22-15-9-6-10-16-22)19-27(25(29)36-3,26(30)37-4)18-12-11-17-24(28)35-2;/h5-11,13-17H,1,12,18-19H2,2-4H3;/q-1;+1/b17-11+;.

What are the key properties of sodium trimethyl (1E)-7,8-bis(benzenesulfonyl)nona-1,8-diene-1,5,5-tricarboxylate?

sodium trimethyl (1E)-7,8-bis(benzenesulfonyl)nona-1,8-diene-1,5,5-tricarboxylate has a molecular weight of 600.64 g/mol, XLogP of 0.22, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sodium trimethyl (1E)-7,8-bis(benzenesulfonyl)nona-1,8-diene-1,5,5-tricarboxylate is sourced from PubChem (CID 10579472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).