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

C30H29NaO10S3 — CID 10652041

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

sodium dimethyl 2-[2-(benzenesulfonyl)prop-2-enyl]-2-[2,3-bis(benzenesulfonyl)but-3-enyl]propanedioate (PubChem CID 10652041) has the molecular formula C30H29NaO10S3 and a molecular weight of 668.74 g/mol. Its IUPAC name is sodium dimethyl 2-[2-(benzenesulfonyl)prop-2-enyl]-2-[2,3-bis(benzenesulfonyl)but-3-enyl]propanedioate.

Molecular Properties

• Compound Name: sodium dimethyl 2-[2-(benzenesulfonyl)prop-2-enyl]-2-[2,3-bis(benzenesulfonyl)but-3-enyl]propanedioate
• PubChem CID: 10652041
• Molecular Formula: C30H29NaO10S3
• Molecular Weight: 668.74 g/mol
• Exact Mass: 668.08
• IUPAC Name: sodium dimethyl 2-[2-(benzenesulfonyl)prop-2-enyl]-2-[2,3-bis(benzenesulfonyl)but-3-enyl]propanedioate
• SMILES: C=C(CC(C[C-](C(=C)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)(C(=O)OC)C(=O)OC)S(=O)(=O)c1ccccc1.[Na+]
• InChI: InChI=1S/C30H29O10S3.Na/c1-22(41(33,34)24-14-8-5-9-15-24)20-30(28(31)39-3,29(32)40-4)21-27(43(37,38)26-18-12-7-13-19-26)23(2)42(35,36)25-16-10-6-11-17-25;/h5-19H,1-2,20-21H2,3-4H3;/q-1;+1
• InChIKey: KBVYZTQTIKPUCL-UHFFFAOYSA-N
• XLogP: 1.08
• TPSA: 155.02 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.74
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium dimethyl 2-[2-(benzenesulfonyl)prop-2-enyl]-2-[2,3-bis(benzenesulfonyl)but-3-enyl]propanedioate?

The IUPAC name of sodium dimethyl 2-[2-(benzenesulfonyl)prop-2-enyl]-2-[2,3-bis(benzenesulfonyl)but-3-enyl]propanedioate (CID 10652041) is sodium dimethyl 2-[2-(benzenesulfonyl)prop-2-enyl]-2-[2,3-bis(benzenesulfonyl)but-3-enyl]propanedioate.

What is the SMILES notation for sodium dimethyl 2-[2-(benzenesulfonyl)prop-2-enyl]-2-[2,3-bis(benzenesulfonyl)but-3-enyl]propanedioate?

The canonical SMILES for sodium dimethyl 2-[2-(benzenesulfonyl)prop-2-enyl]-2-[2,3-bis(benzenesulfonyl)but-3-enyl]propanedioate is C=C(CC(C[C-](C(=C)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)(C(=O)OC)C(=O)OC)S(=O)(=O)c1ccccc1.[Na+].

What is the InChIKey of sodium dimethyl 2-[2-(benzenesulfonyl)prop-2-enyl]-2-[2,3-bis(benzenesulfonyl)but-3-enyl]propanedioate?

The InChIKey is KBVYZTQTIKPUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29O10S3.Na/c1-22(41(33,34)24-14-8-5-9-15-24)20-30(28(31)39-3,29(32)40-4)21-27(43(37,38)26-18-12-7-13-19-26)23(2)42(35,36)25-16-10-6-11-17-25;/h5-19H,1-2,20-21H2,3-4H3;/q-1;+1.

What are the key properties of sodium dimethyl 2-[2-(benzenesulfonyl)prop-2-enyl]-2-[2,3-bis(benzenesulfonyl)but-3-enyl]propanedioate?

sodium dimethyl 2-[2-(benzenesulfonyl)prop-2-enyl]-2-[2,3-bis(benzenesulfonyl)but-3-enyl]propanedioate has a molecular weight of 668.74 g/mol, XLogP of 1.08, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sodium dimethyl 2-[2-(benzenesulfonyl)prop-2-enyl]-2-[2,3-bis(benzenesulfonyl)but-3-enyl]propanedioate is sourced from PubChem (CID 10652041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).