azanium pyridin-2-ylmethanesulfonate

C6H10N2O3S — CID 50987279

IUPACazanium pyridin-2-ylmethanesulfonate
SMILESO=S(=O)([O-])Cc1ccccn1.[NH4+]
InChIInChI=1S/C6H7NO3S.H3N/c8-11(9,10)5-6-3-1-2-4-7-6;/h1-4H,5H2,(H,8,9,10);1H3
InChIKeyOELDOELGFSKRFL-UHFFFAOYSA-N
MW190.22 g/mol
LogP0.50
Rot. Bonds2

About azanium pyridin-2-ylmethanesulfonate

azanium pyridin-2-ylmethanesulfonate (PubChem CID 50987279) has the molecular formula C6H10N2O3S and a molecular weight of 190.22 g/mol. Its IUPAC name is azanium pyridin-2-ylmethanesulfonate.

Molecular Properties

Compound Nameazanium pyridin-2-ylmethanesulfonate
PubChem CID50987279
Molecular FormulaC6H10N2O3S
Molecular Weight190.22 g/mol
Exact Mass190.04
IUPAC Nameazanium pyridin-2-ylmethanesulfonate
SMILESO=S(=O)([O-])Cc1ccccn1.[NH4+]
InChIInChI=1S/C6H7NO3S.H3N/c8-11(9,10)5-6-3-1-2-4-7-6;/h1-4H,5H2,(H,8,9,10);1H3
InChIKeyOELDOELGFSKRFL-UHFFFAOYSA-N
XLogP0.50
TPSA106.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.22
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azanium pyridin-2-ylmethanesulfonate?
The IUPAC name of azanium pyridin-2-ylmethanesulfonate (CID 50987279) is azanium pyridin-2-ylmethanesulfonate.
What is the SMILES notation for azanium pyridin-2-ylmethanesulfonate?
The canonical SMILES for azanium pyridin-2-ylmethanesulfonate is O=S(=O)([O-])Cc1ccccn1.[NH4+].
What is the InChIKey of azanium pyridin-2-ylmethanesulfonate?
The InChIKey is OELDOELGFSKRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO3S.H3N/c8-11(9,10)5-6-3-1-2-4-7-6;/h1-4H,5H2,(H,8,9,10);1H3.
What are the key properties of azanium pyridin-2-ylmethanesulfonate?
azanium pyridin-2-ylmethanesulfonate has a molecular weight of 190.22 g/mol, XLogP of 0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azanium pyridin-2-ylmethanesulfonate is sourced from PubChem (CID 50987279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).