2H-indazole-3-sulfinate

C7H5N2O2S- — CID 67246047

IUPAC2H-indazole-3-sulfinate
SMILESO=S([O-])c1[nH]nc2ccccc12
InChIInChI=1S/C7H6N2O2S/c10-12(11)7-5-3-1-2-4-6(5)8-9-7/h1-4H,(H,8,9)(H,10,11)/p-1
InChIKeyAGRZTRBTAMPPKK-UHFFFAOYSA-M
MW181.20 g/mol
LogP0.80
Rot. Bonds1

About 2H-indazole-3-sulfinate

2H-indazole-3-sulfinate (PubChem CID 67246047) has the molecular formula C7H5N2O2S- and a molecular weight of 181.20 g/mol. Its IUPAC name is 2H-indazole-3-sulfinate.

Molecular Properties

Compound Name2H-indazole-3-sulfinate
PubChem CID67246047
Molecular FormulaC7H5N2O2S-
Molecular Weight181.20 g/mol
Exact Mass181.01
IUPAC Name2H-indazole-3-sulfinate
SMILESO=S([O-])c1[nH]nc2ccccc12
InChIInChI=1S/C7H6N2O2S/c10-12(11)7-5-3-1-2-4-6(5)8-9-7/h1-4H,(H,8,9)(H,10,11)/p-1
InChIKeyAGRZTRBTAMPPKK-UHFFFAOYSA-M
XLogP0.80
TPSA68.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.20
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2H-indazole-3-sulfinate?
The IUPAC name of 2H-indazole-3-sulfinate (CID 67246047) is 2H-indazole-3-sulfinate.
What is the SMILES notation for 2H-indazole-3-sulfinate?
The canonical SMILES for 2H-indazole-3-sulfinate is O=S([O-])c1[nH]nc2ccccc12.
What is the InChIKey of 2H-indazole-3-sulfinate?
The InChIKey is AGRZTRBTAMPPKK-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6N2O2S/c10-12(11)7-5-3-1-2-4-6(5)8-9-7/h1-4H,(H,8,9)(H,10,11)/p-1.
What are the key properties of 2H-indazole-3-sulfinate?
2H-indazole-3-sulfinate has a molecular weight of 181.20 g/mol, XLogP of 0.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-indazole-3-sulfinate is sourced from PubChem (CID 67246047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).