potassium;molecular hydrogen;N-[2-[(2-oxidoperoxysulfanylphenyl)methyl]-3-oxo-1H-pyrazol-5-yl]methanesulfonamide

C11H14KN3O6S2 — CID 158540881

IUPACpotassium;molecular hydrogen;N-[2-[(2-oxidoperoxysulfanylphenyl)methyl]-3-oxo-1H-pyrazol-5-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc(=O)n(Cc2ccccc2SOO[O-])[nH]1.[H][H].[K+]
InChIInChI=1S/C11H13N3O6S2.K.H2/c1-22(17,18)13-10-6-11(15)14(12-10)7-8-4-2-3-5-9(8)21-20-19-16;;/h2-6,12-13,16H,7H2,1H3;;1H/q;+1;/p-1
InChIKeyZIJOTRZVUVZDTK-UHFFFAOYSA-M
MW387.48 g/mol
LogP-2.92
Rot. Bonds7

About potassium;molecular hydrogen;N-[2-[(2-oxidoperoxysulfanylphenyl)methyl]-3-oxo-1H-pyrazol-5-yl]methanesulfonamide

potassium;molecular hydrogen;N-[2-[(2-oxidoperoxysulfanylphenyl)methyl]-3-oxo-1H-pyrazol-5-yl]methanesulfonamide (PubChem CID 158540881) has the molecular formula C11H14KN3O6S2 and a molecular weight of 387.48 g/mol. Its IUPAC name is potassium;molecular hydrogen;N-[2-[(2-oxidoperoxysulfanylphenyl)methyl]-3-oxo-1H-pyrazol-5-yl]methanesulfonamide.

Molecular Properties

Compound Namepotassium;molecular hydrogen;N-[2-[(2-oxidoperoxysulfanylphenyl)methyl]-3-oxo-1H-pyrazol-5-yl]methanesulfonamide
PubChem CID158540881
Molecular FormulaC11H14KN3O6S2
Molecular Weight387.48 g/mol
Exact Mass387.00
IUPAC Namepotassium;molecular hydrogen;N-[2-[(2-oxidoperoxysulfanylphenyl)methyl]-3-oxo-1H-pyrazol-5-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc(=O)n(Cc2ccccc2SOO[O-])[nH]1.[H][H].[K+]
InChIInChI=1S/C11H13N3O6S2.K.H2/c1-22(17,18)13-10-6-11(15)14(12-10)7-8-4-2-3-5-9(8)21-20-19-16;;/h2-6,12-13,16H,7H2,1H3;;1H/q;+1;/p-1
InChIKeyZIJOTRZVUVZDTK-UHFFFAOYSA-M
XLogP-2.92
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 5-2.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', '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 potassium;molecular hydrogen;N-[2-[(2-oxidoperoxysulfanylphenyl)methyl]-3-oxo-1H-pyrazol-5-yl]methanesulfonamide?
The IUPAC name of potassium;molecular hydrogen;N-[2-[(2-oxidoperoxysulfanylphenyl)methyl]-3-oxo-1H-pyrazol-5-yl]methanesulfonamide (CID 158540881) is potassium;molecular hydrogen;N-[2-[(2-oxidoperoxysulfanylphenyl)methyl]-3-oxo-1H-pyrazol-5-yl]methanesulfonamide.
What is the SMILES notation for potassium;molecular hydrogen;N-[2-[(2-oxidoperoxysulfanylphenyl)methyl]-3-oxo-1H-pyrazol-5-yl]methanesulfonamide?
The canonical SMILES for potassium;molecular hydrogen;N-[2-[(2-oxidoperoxysulfanylphenyl)methyl]-3-oxo-1H-pyrazol-5-yl]methanesulfonamide is CS(=O)(=O)Nc1cc(=O)n(Cc2ccccc2SOO[O-])[nH]1.[H][H].[K+].
What is the InChIKey of potassium;molecular hydrogen;N-[2-[(2-oxidoperoxysulfanylphenyl)methyl]-3-oxo-1H-pyrazol-5-yl]methanesulfonamide?
The InChIKey is ZIJOTRZVUVZDTK-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H13N3O6S2.K.H2/c1-22(17,18)13-10-6-11(15)14(12-10)7-8-4-2-3-5-9(8)21-20-19-16;;/h2-6,12-13,16H,7H2,1H3;;1H/q;+1;/p-1.
What are the key properties of potassium;molecular hydrogen;N-[2-[(2-oxidoperoxysulfanylphenyl)methyl]-3-oxo-1H-pyrazol-5-yl]methanesulfonamide?
potassium;molecular hydrogen;N-[2-[(2-oxidoperoxysulfanylphenyl)methyl]-3-oxo-1H-pyrazol-5-yl]methanesulfonamide has a molecular weight of 387.48 g/mol, XLogP of -2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;molecular hydrogen;N-[2-[(2-oxidoperoxysulfanylphenyl)methyl]-3-oxo-1H-pyrazol-5-yl]methanesulfonamide is sourced from PubChem (CID 158540881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).