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

C10H10Li2N4O8S4 — CID 58862753

IUPACdilithium;2-[5-(methanesulfonamido)-3-methylsulfanyl-1,2,4-triazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate
SMILESCSc1nc(NS(C)(=O)=O)n(-c2cc(SOO[O-])ccc2S(=O)(=O)[O-])n1.[Li+].[Li+]
InChIInChI=1S/C10H12N4O8S4.2Li/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
InChIKeyJMVWVTXDLZCVHN-UHFFFAOYSA-L
MW456.36 g/mol
LogP-6.50
Rot. Bonds8

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

dilithium;2-[5-(methanesulfonamido)-3-methylsulfanyl-1,2,4-triazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate (PubChem CID 58862753) has the molecular formula C10H10Li2N4O8S4 and a molecular weight of 456.36 g/mol. Its IUPAC name is dilithium;2-[5-(methanesulfonamido)-3-methylsulfanyl-1,2,4-triazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate.

Molecular Properties

Compound Namedilithium;2-[5-(methanesulfonamido)-3-methylsulfanyl-1,2,4-triazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate
PubChem CID58862753
Molecular FormulaC10H10Li2N4O8S4
Molecular Weight456.36 g/mol
Exact Mass455.97
IUPAC Namedilithium;2-[5-(methanesulfonamido)-3-methylsulfanyl-1,2,4-triazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate
SMILESCSc1nc(NS(C)(=O)=O)n(-c2cc(SOO[O-])ccc2S(=O)(=O)[O-])n1.[Li+].[Li+]
InChIInChI=1S/C10H12N4O8S4.2Li/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
InChIKeyJMVWVTXDLZCVHN-UHFFFAOYSA-L
XLogP-6.50
TPSA175.60 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.36
LogP ≤ 5-6.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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'}

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Frequently Asked Questions

What is the IUPAC name of dilithium;2-[5-(methanesulfonamido)-3-methylsulfanyl-1,2,4-triazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate?
The IUPAC name of dilithium;2-[5-(methanesulfonamido)-3-methylsulfanyl-1,2,4-triazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate (CID 58862753) is dilithium;2-[5-(methanesulfonamido)-3-methylsulfanyl-1,2,4-triazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate.
What is the SMILES notation for dilithium;2-[5-(methanesulfonamido)-3-methylsulfanyl-1,2,4-triazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate?
The canonical SMILES for dilithium;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.[Li+].[Li+].
What is the InChIKey of dilithium;2-[5-(methanesulfonamido)-3-methylsulfanyl-1,2,4-triazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate?
The InChIKey is JMVWVTXDLZCVHN-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H12N4O8S4.2Li/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 dilithium;2-[5-(methanesulfonamido)-3-methylsulfanyl-1,2,4-triazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate?
dilithium;2-[5-(methanesulfonamido)-3-methylsulfanyl-1,2,4-triazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate has a molecular weight of 456.36 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 dilithium;2-[5-(methanesulfonamido)-3-methylsulfanyl-1,2,4-triazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate is sourced from PubChem (CID 58862753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).