disodium;2-[5-(methanesulfonamido)-3-methylsulfanyl-1,2,4-triazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate

C10H10N4Na2O8S4 — CID 23545065

About disodium;2-[5-(methanesulfonamido)-3-methylsulfanyl-1,2,4-triazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate

disodium;2-[5-(methanesulfonamido)-3-methylsulfanyl-1,2,4-triazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate (PubChem CID 23545065) has the molecular formula C10H10N4Na2O8S4 and a molecular weight of 488.46 g/mol. Its IUPAC name is disodium;2-[5-(methanesulfonamido)-3-methylsulfanyl-1,2,4-triazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate.

Molecular Properties

• Compound Name: disodium;2-[5-(methanesulfonamido)-3-methylsulfanyl-1,2,4-triazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate
• PubChem CID: 23545065
• Molecular Formula: C10H10N4Na2O8S4
• Molecular Weight: 488.46 g/mol
• Exact Mass: 487.92
• IUPAC Name: disodium;2-[5-(methanesulfonamido)-3-methylsulfanyl-1,2,4-triazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate
• SMILES: CSc1nc(NS(C)(=O)=O)n(-c2cc(SOO[O-])ccc2S(=O)(=O)[O-])n1.[Na+].[Na+]
• InChI: InChI=1S/C10H12N4O8S4.2Na/c1-23-10-11-9(13-25(2,16)17)14(12-10)7-5-6(24-22-21-15)3-4-8(7)26(18,19)20;;/h3-5,15H,1-2H3,(H,11,12,13)(H,18,19,20);;/q;2*+1/p-2
• InChIKey: AVWMPZNMMHZQLJ-UHFFFAOYSA-L
• XLogP: -6.50
• TPSA: 175.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.46
LogP ≤ 5	-6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;2-[5-(methanesulfonamido)-3-methylsulfanyl-1,2,4-triazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate?

The IUPAC name of disodium;2-[5-(methanesulfonamido)-3-methylsulfanyl-1,2,4-triazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate (CID 23545065) is disodium;2-[5-(methanesulfonamido)-3-methylsulfanyl-1,2,4-triazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate.

What is the SMILES notation for disodium;2-[5-(methanesulfonamido)-3-methylsulfanyl-1,2,4-triazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate?

The canonical SMILES for disodium;2-[5-(methanesulfonamido)-3-methylsulfanyl-1,2,4-triazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate is CSc1nc(NS(C)(=O)=O)n(-c2cc(SOO[O-])ccc2S(=O)(=O)[O-])n1.[Na+].[Na+].

What is the InChIKey of disodium;2-[5-(methanesulfonamido)-3-methylsulfanyl-1,2,4-triazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate?

The InChIKey is AVWMPZNMMHZQLJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H12N4O8S4.2Na/c1-23-10-11-9(13-25(2,16)17)14(12-10)7-5-6(24-22-21-15)3-4-8(7)26(18,19)20;;/h3-5,15H,1-2H3,(H,11,12,13)(H,18,19,20);;/q;2*+1/p-2.

What are the key properties of disodium;2-[5-(methanesulfonamido)-3-methylsulfanyl-1,2,4-triazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate?

disodium;2-[5-(methanesulfonamido)-3-methylsulfanyl-1,2,4-triazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate has a molecular weight of 488.46 g/mol, XLogP of -6.50, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;2-[5-(methanesulfonamido)-3-methylsulfanyl-1,2,4-triazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate is sourced from PubChem (CID 23545065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).