1,2,3-benzoxadiazole-4-sulfinate

C6H3N2O3S- — CID 91219966

IUPAC1,2,3-benzoxadiazole-4-sulfinate
SMILESO=S([O-])c1cccc2onnc12
InChIInChI=1S/C6H4N2O3S/c9-12(10)5-3-1-2-4-6(5)7-8-11-4/h1-3H,(H,9,10)/p-1
InChIKeyCMNCJBCCUSZALX-UHFFFAOYSA-M
MW183.17 g/mol
LogP0.46
Rot. Bonds1

About 1,2,3-benzoxadiazole-4-sulfinate

1,2,3-benzoxadiazole-4-sulfinate (PubChem CID 91219966) has the molecular formula C6H3N2O3S- and a molecular weight of 183.17 g/mol. Its IUPAC name is 1,2,3-benzoxadiazole-4-sulfinate.

Molecular Properties

Compound Name1,2,3-benzoxadiazole-4-sulfinate
PubChem CID91219966
Molecular FormulaC6H3N2O3S-
Molecular Weight183.17 g/mol
Exact Mass182.99
IUPAC Name1,2,3-benzoxadiazole-4-sulfinate
SMILESO=S([O-])c1cccc2onnc12
InChIInChI=1S/C6H4N2O3S/c9-12(10)5-3-1-2-4-6(5)7-8-11-4/h1-3H,(H,9,10)/p-1
InChIKeyCMNCJBCCUSZALX-UHFFFAOYSA-M
XLogP0.46
TPSA79.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.17
LogP ≤ 50.46
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 1,2,3-benzoxadiazole-4-sulfinate?
The IUPAC name of 1,2,3-benzoxadiazole-4-sulfinate (CID 91219966) is 1,2,3-benzoxadiazole-4-sulfinate.
What is the SMILES notation for 1,2,3-benzoxadiazole-4-sulfinate?
The canonical SMILES for 1,2,3-benzoxadiazole-4-sulfinate is O=S([O-])c1cccc2onnc12.
What is the InChIKey of 1,2,3-benzoxadiazole-4-sulfinate?
The InChIKey is CMNCJBCCUSZALX-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H4N2O3S/c9-12(10)5-3-1-2-4-6(5)7-8-11-4/h1-3H,(H,9,10)/p-1.
What are the key properties of 1,2,3-benzoxadiazole-4-sulfinate?
1,2,3-benzoxadiazole-4-sulfinate has a molecular weight of 183.17 g/mol, XLogP of 0.46, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-benzoxadiazole-4-sulfinate is sourced from PubChem (CID 91219966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).