1,2-oxazol-2-ium-2-sulfonate

C3H3NO4S — CID 19977618

IUPAC1,2-oxazol-2-ium-2-sulfonate
SMILESO=S(=O)([O-])[n+]1ccco1
InChIInChI=1S/C3H3NO4S/c5-9(6,7)4-2-1-3-8-4/h1-3H
InChIKeyHEUACNVDCAMJLS-UHFFFAOYSA-N
MW149.13 g/mol
LogP-1.12
Rot. Bonds1

About 1,2-oxazol-2-ium-2-sulfonate

1,2-oxazol-2-ium-2-sulfonate (PubChem CID 19977618) has the molecular formula C3H3NO4S and a molecular weight of 149.13 g/mol. Its IUPAC name is 1,2-oxazol-2-ium-2-sulfonate.

Molecular Properties

Compound Name1,2-oxazol-2-ium-2-sulfonate
PubChem CID19977618
Molecular FormulaC3H3NO4S
Molecular Weight149.13 g/mol
Exact Mass148.98
IUPAC Name1,2-oxazol-2-ium-2-sulfonate
SMILESO=S(=O)([O-])[n+]1ccco1
InChIInChI=1S/C3H3NO4S/c5-9(6,7)4-2-1-3-8-4/h1-3H
InChIKeyHEUACNVDCAMJLS-UHFFFAOYSA-N
XLogP-1.12
TPSA74.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.13
LogP ≤ 5-1.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-oxazol-2-ium-2-sulfonate?
The IUPAC name of 1,2-oxazol-2-ium-2-sulfonate (CID 19977618) is 1,2-oxazol-2-ium-2-sulfonate.
What is the SMILES notation for 1,2-oxazol-2-ium-2-sulfonate?
The canonical SMILES for 1,2-oxazol-2-ium-2-sulfonate is O=S(=O)([O-])[n+]1ccco1.
What is the InChIKey of 1,2-oxazol-2-ium-2-sulfonate?
The InChIKey is HEUACNVDCAMJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3NO4S/c5-9(6,7)4-2-1-3-8-4/h1-3H.
What are the key properties of 1,2-oxazol-2-ium-2-sulfonate?
1,2-oxazol-2-ium-2-sulfonate has a molecular weight of 149.13 g/mol, XLogP of -1.12, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-oxazol-2-ium-2-sulfonate is sourced from PubChem (CID 19977618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).