dipotassium;1-phenylpyrazolidin-3-one;sulfite

C9H10K2N2O4S — CID 70251509

IUPACdipotassium;1-phenylpyrazolidin-3-one;sulfite
SMILESO=C1CCN(c2ccccc2)N1.O=S([O-])[O-].[K+].[K+]
InChIInChI=1S/C9H10N2O.2K.H2O3S/c12-9-6-7-11(10-9)8-4-2-1-3-5-8;;;1-4(2)3/h1-5H,6-7H2,(H,10,12);;;(H2,1,2,3)/q;2*+1;/p-2
InChIKeyJSIKPKDLJDCBHP-UHFFFAOYSA-L
MW320.45 g/mol
LogP-6.07
Rot. Bonds1

About dipotassium;1-phenylpyrazolidin-3-one;sulfite

dipotassium;1-phenylpyrazolidin-3-one;sulfite (PubChem CID 70251509) has the molecular formula C9H10K2N2O4S and a molecular weight of 320.45 g/mol. Its IUPAC name is dipotassium;1-phenylpyrazolidin-3-one;sulfite.

Molecular Properties

Compound Namedipotassium;1-phenylpyrazolidin-3-one;sulfite
PubChem CID70251509
Molecular FormulaC9H10K2N2O4S
Molecular Weight320.45 g/mol
Exact Mass319.96
IUPAC Namedipotassium;1-phenylpyrazolidin-3-one;sulfite
SMILESO=C1CCN(c2ccccc2)N1.O=S([O-])[O-].[K+].[K+]
InChIInChI=1S/C9H10N2O.2K.H2O3S/c12-9-6-7-11(10-9)8-4-2-1-3-5-8;;;1-4(2)3/h1-5H,6-7H2,(H,10,12);;;(H2,1,2,3)/q;2*+1;/p-2
InChIKeyJSIKPKDLJDCBHP-UHFFFAOYSA-L
XLogP-6.07
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.45
LogP ≤ 5-6.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dipotassium;1-phenylpyrazolidin-3-one;sulfite?
The IUPAC name of dipotassium;1-phenylpyrazolidin-3-one;sulfite (CID 70251509) is dipotassium;1-phenylpyrazolidin-3-one;sulfite.
What is the SMILES notation for dipotassium;1-phenylpyrazolidin-3-one;sulfite?
The canonical SMILES for dipotassium;1-phenylpyrazolidin-3-one;sulfite is O=C1CCN(c2ccccc2)N1.O=S([O-])[O-].[K+].[K+].
What is the InChIKey of dipotassium;1-phenylpyrazolidin-3-one;sulfite?
The InChIKey is JSIKPKDLJDCBHP-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H10N2O.2K.H2O3S/c12-9-6-7-11(10-9)8-4-2-1-3-5-8;;;1-4(2)3/h1-5H,6-7H2,(H,10,12);;;(H2,1,2,3)/q;2*+1;/p-2.
What are the key properties of dipotassium;1-phenylpyrazolidin-3-one;sulfite?
dipotassium;1-phenylpyrazolidin-3-one;sulfite has a molecular weight of 320.45 g/mol, XLogP of -6.07, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;1-phenylpyrazolidin-3-one;sulfite is sourced from PubChem (CID 70251509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).