indazole-1-sulfinate

C7H5N2O2S- — CID 57207167

IUPACindazole-1-sulfinate
SMILESO=S([O-])n1ncc2ccccc21
InChIInChI=1S/C7H6N2O2S/c10-12(11)9-7-4-2-1-3-6(7)5-8-9/h1-5H,(H,10,11)/p-1
InChIKeyRSSNDZFZDWUTDT-UHFFFAOYSA-M
MW181.20 g/mol
LogP0.68
Rot. Bonds1

About indazole-1-sulfinate

indazole-1-sulfinate (PubChem CID 57207167) has the molecular formula C7H5N2O2S- and a molecular weight of 181.20 g/mol. Its IUPAC name is indazole-1-sulfinate.

Molecular Properties

Compound Nameindazole-1-sulfinate
PubChem CID57207167
Molecular FormulaC7H5N2O2S-
Molecular Weight181.20 g/mol
Exact Mass181.01
IUPAC Nameindazole-1-sulfinate
SMILESO=S([O-])n1ncc2ccccc21
InChIInChI=1S/C7H6N2O2S/c10-12(11)9-7-4-2-1-3-6(7)5-8-9/h1-5H,(H,10,11)/p-1
InChIKeyRSSNDZFZDWUTDT-UHFFFAOYSA-M
XLogP0.68
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.20
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 indazole-1-sulfinate?
The IUPAC name of indazole-1-sulfinate (CID 57207167) is indazole-1-sulfinate.
What is the SMILES notation for indazole-1-sulfinate?
The canonical SMILES for indazole-1-sulfinate is O=S([O-])n1ncc2ccccc21.
What is the InChIKey of indazole-1-sulfinate?
The InChIKey is RSSNDZFZDWUTDT-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6N2O2S/c10-12(11)9-7-4-2-1-3-6(7)5-8-9/h1-5H,(H,10,11)/p-1.
What are the key properties of indazole-1-sulfinate?
indazole-1-sulfinate has a molecular weight of 181.20 g/mol, XLogP of 0.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for indazole-1-sulfinate is sourced from PubChem (CID 57207167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).