lithium 2-(oxan-4-yl)pyrazole-3-sulfinate

C8H11LiN2O3S — CID 155821993

IUPAClithium 2-(oxan-4-yl)pyrazole-3-sulfinate
SMILESO=S([O-])c1ccnn1C1CCOCC1.[Li+]
InChIInChI=1S/C8H12N2O3S.Li/c11-14(12)8-1-4-9-10(8)7-2-5-13-6-3-7;/h1,4,7H,2-3,5-6H2,(H,11,12);/q;+1/p-1
InChIKeyJRSOXTLWMGNQGC-UHFFFAOYSA-M
MW222.19 g/mol
LogP-2.52
Rot. Bonds2

About lithium 2-(oxan-4-yl)pyrazole-3-sulfinate

lithium 2-(oxan-4-yl)pyrazole-3-sulfinate (PubChem CID 155821993) has the molecular formula C8H11LiN2O3S and a molecular weight of 222.19 g/mol. Its IUPAC name is lithium 2-(oxan-4-yl)pyrazole-3-sulfinate.

Molecular Properties

Compound Namelithium 2-(oxan-4-yl)pyrazole-3-sulfinate
PubChem CID155821993
Molecular FormulaC8H11LiN2O3S
Molecular Weight222.19 g/mol
Exact Mass222.07
IUPAC Namelithium 2-(oxan-4-yl)pyrazole-3-sulfinate
SMILESO=S([O-])c1ccnn1C1CCOCC1.[Li+]
InChIInChI=1S/C8H12N2O3S.Li/c11-14(12)8-1-4-9-10(8)7-2-5-13-6-3-7;/h1,4,7H,2-3,5-6H2,(H,11,12);/q;+1/p-1
InChIKeyJRSOXTLWMGNQGC-UHFFFAOYSA-M
XLogP-2.52
TPSA67.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.19
LogP ≤ 5-2.52
H-Bond Donors ≤ 50
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 lithium 2-(oxan-4-yl)pyrazole-3-sulfinate?
The IUPAC name of lithium 2-(oxan-4-yl)pyrazole-3-sulfinate (CID 155821993) is lithium 2-(oxan-4-yl)pyrazole-3-sulfinate.
What is the SMILES notation for lithium 2-(oxan-4-yl)pyrazole-3-sulfinate?
The canonical SMILES for lithium 2-(oxan-4-yl)pyrazole-3-sulfinate is O=S([O-])c1ccnn1C1CCOCC1.[Li+].
What is the InChIKey of lithium 2-(oxan-4-yl)pyrazole-3-sulfinate?
The InChIKey is JRSOXTLWMGNQGC-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H12N2O3S.Li/c11-14(12)8-1-4-9-10(8)7-2-5-13-6-3-7;/h1,4,7H,2-3,5-6H2,(H,11,12);/q;+1/p-1.
What are the key properties of lithium 2-(oxan-4-yl)pyrazole-3-sulfinate?
lithium 2-(oxan-4-yl)pyrazole-3-sulfinate has a molecular weight of 222.19 g/mol, XLogP of -2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-(oxan-4-yl)pyrazole-3-sulfinate is sourced from PubChem (CID 155821993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).