disodium;2-(5-amino-3-methylpyrazol-1-yl)-4-oxidoperoxysulfanylbenzenesulfonate

C10H9N3Na2O6S2 — CID 23545054

IUPACdisodium;2-(5-amino-3-methylpyrazol-1-yl)-4-oxidoperoxysulfanylbenzenesulfonate
SMILESCc1cc(N)n(-c2cc(SOO[O-])ccc2S(=O)(=O)[O-])n1.[Na+].[Na+]
InChIInChI=1S/C10H11N3O6S2.2Na/c1-6-4-10(11)13(12-6)8-5-7(20-19-18-14)2-3-9(8)21(15,16)17;;/h2-5,14H,11H2,1H3,(H,15,16,17);;/q;2*+1/p-2
InChIKeyZUAMMODZFNAHOP-UHFFFAOYSA-L
MW377.31 g/mol
LogP-6.09
Rot. Bonds5

About disodium;2-(5-amino-3-methylpyrazol-1-yl)-4-oxidoperoxysulfanylbenzenesulfonate

disodium;2-(5-amino-3-methylpyrazol-1-yl)-4-oxidoperoxysulfanylbenzenesulfonate (PubChem CID 23545054) has the molecular formula C10H9N3Na2O6S2 and a molecular weight of 377.31 g/mol. Its IUPAC name is disodium;2-(5-amino-3-methylpyrazol-1-yl)-4-oxidoperoxysulfanylbenzenesulfonate.

Molecular Properties

Compound Namedisodium;2-(5-amino-3-methylpyrazol-1-yl)-4-oxidoperoxysulfanylbenzenesulfonate
PubChem CID23545054
Molecular FormulaC10H9N3Na2O6S2
Molecular Weight377.31 g/mol
Exact Mass376.97
IUPAC Namedisodium;2-(5-amino-3-methylpyrazol-1-yl)-4-oxidoperoxysulfanylbenzenesulfonate
SMILESCc1cc(N)n(-c2cc(SOO[O-])ccc2S(=O)(=O)[O-])n1.[Na+].[Na+]
InChIInChI=1S/C10H11N3O6S2.2Na/c1-6-4-10(11)13(12-6)8-5-7(20-19-18-14)2-3-9(8)21(15,16)17;;/h2-5,14H,11H2,1H3,(H,15,16,17);;/q;2*+1/p-2
InChIKeyZUAMMODZFNAHOP-UHFFFAOYSA-L
XLogP-6.09
TPSA142.56 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.31
LogP ≤ 5-6.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 disodium;2-(5-amino-3-methylpyrazol-1-yl)-4-oxidoperoxysulfanylbenzenesulfonate?
The IUPAC name of disodium;2-(5-amino-3-methylpyrazol-1-yl)-4-oxidoperoxysulfanylbenzenesulfonate (CID 23545054) is disodium;2-(5-amino-3-methylpyrazol-1-yl)-4-oxidoperoxysulfanylbenzenesulfonate.
What is the SMILES notation for disodium;2-(5-amino-3-methylpyrazol-1-yl)-4-oxidoperoxysulfanylbenzenesulfonate?
The canonical SMILES for disodium;2-(5-amino-3-methylpyrazol-1-yl)-4-oxidoperoxysulfanylbenzenesulfonate is Cc1cc(N)n(-c2cc(SOO[O-])ccc2S(=O)(=O)[O-])n1.[Na+].[Na+].
What is the InChIKey of disodium;2-(5-amino-3-methylpyrazol-1-yl)-4-oxidoperoxysulfanylbenzenesulfonate?
The InChIKey is ZUAMMODZFNAHOP-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H11N3O6S2.2Na/c1-6-4-10(11)13(12-6)8-5-7(20-19-18-14)2-3-9(8)21(15,16)17;;/h2-5,14H,11H2,1H3,(H,15,16,17);;/q;2*+1/p-2.
What are the key properties of disodium;2-(5-amino-3-methylpyrazol-1-yl)-4-oxidoperoxysulfanylbenzenesulfonate?
disodium;2-(5-amino-3-methylpyrazol-1-yl)-4-oxidoperoxysulfanylbenzenesulfonate has a molecular weight of 377.31 g/mol, XLogP of -6.09, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-(5-amino-3-methylpyrazol-1-yl)-4-oxidoperoxysulfanylbenzenesulfonate is sourced from PubChem (CID 23545054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).