sodium 5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-sulfonate

C9H5N2NaO6S2 — CID 23676672

About sodium 5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-sulfonate

sodium 5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-sulfonate (PubChem CID 23676672) has the molecular formula C9H5N2NaO6S2 and a molecular weight of 324.27 g/mol. Its IUPAC name is sodium 5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-sulfonate.

Molecular Properties

• Compound Name: sodium 5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-sulfonate
• PubChem CID: 23676672
• Molecular Formula: C9H5N2NaO6S2
• Molecular Weight: 324.27 g/mol
• Exact Mass: 323.95
• IUPAC Name: sodium 5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-sulfonate
• SMILES: O=C1NC(=S)NC(=O)C1=Cc1ccc(S(=O)(=O)[O-])o1.[Na+]
• InChI: InChI=1S/C9H6N2O6S2.Na/c12-7-5(8(13)11-9(18)10-7)3-4-1-2-6(17-4)19(14,15)16;/h1-3H,(H,14,15,16)(H2,10,11,12,13,18);/q;+1/p-1
• InChIKey: GXOSRPJQVIPAHO-UHFFFAOYSA-M
• XLogP: -3.90
• TPSA: 128.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	324.27
LogP ≤ 5	-3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-sulfonate?

The IUPAC name of sodium 5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-sulfonate (CID 23676672) is sodium 5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-sulfonate.

What is the SMILES notation for sodium 5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-sulfonate?

The canonical SMILES for sodium 5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-sulfonate is O=C1NC(=S)NC(=O)C1=Cc1ccc(S(=O)(=O)[O-])o1.[Na+].

What is the InChIKey of sodium 5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-sulfonate?

The InChIKey is GXOSRPJQVIPAHO-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H6N2O6S2.Na/c12-7-5(8(13)11-9(18)10-7)3-4-1-2-6(17-4)19(14,15)16;/h1-3H,(H,14,15,16)(H2,10,11,12,13,18);/q;+1/p-1.

What are the key properties of sodium 5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-sulfonate?

sodium 5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-sulfonate has a molecular weight of 324.27 g/mol, XLogP of -3.90, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-sulfonate is sourced from PubChem (CID 23676672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).