3-iodo-2H-indazole-5-sulfonic acid

C7H5IN2O3S — CID 91245688

IUPAC3-iodo-2H-indazole-5-sulfonic acid
SMILESO=S(=O)(O)c1ccc2n[nH]c(I)c2c1
InChIInChI=1S/C7H5IN2O3S/c8-7-5-3-4(14(11,12)13)1-2-6(5)9-10-7/h1-3H,(H,9,10)(H,11,12,13)
InChIKeyGQYDIFRNXRLKEI-UHFFFAOYSA-N
MW324.10 g/mol
LogP1.41
Rot. Bonds1

About 3-iodo-2H-indazole-5-sulfonic acid

3-iodo-2H-indazole-5-sulfonic acid (PubChem CID 91245688) has the molecular formula C7H5IN2O3S and a molecular weight of 324.10 g/mol. Its IUPAC name is 3-iodo-2H-indazole-5-sulfonic acid.

Molecular Properties

Compound Name3-iodo-2H-indazole-5-sulfonic acid
PubChem CID91245688
Molecular FormulaC7H5IN2O3S
Molecular Weight324.10 g/mol
Exact Mass323.91
IUPAC Name3-iodo-2H-indazole-5-sulfonic acid
SMILESO=S(=O)(O)c1ccc2n[nH]c(I)c2c1
InChIInChI=1S/C7H5IN2O3S/c8-7-5-3-4(14(11,12)13)1-2-6(5)9-10-7/h1-3H,(H,9,10)(H,11,12,13)
InChIKeyGQYDIFRNXRLKEI-UHFFFAOYSA-N
XLogP1.41
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.10
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-2H-indazole-5-sulfonic acid?
The IUPAC name of 3-iodo-2H-indazole-5-sulfonic acid (CID 91245688) is 3-iodo-2H-indazole-5-sulfonic acid.
What is the SMILES notation for 3-iodo-2H-indazole-5-sulfonic acid?
The canonical SMILES for 3-iodo-2H-indazole-5-sulfonic acid is O=S(=O)(O)c1ccc2n[nH]c(I)c2c1.
What is the InChIKey of 3-iodo-2H-indazole-5-sulfonic acid?
The InChIKey is GQYDIFRNXRLKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5IN2O3S/c8-7-5-3-4(14(11,12)13)1-2-6(5)9-10-7/h1-3H,(H,9,10)(H,11,12,13).
What are the key properties of 3-iodo-2H-indazole-5-sulfonic acid?
3-iodo-2H-indazole-5-sulfonic acid has a molecular weight of 324.10 g/mol, XLogP of 1.41, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-2H-indazole-5-sulfonic acid is sourced from PubChem (CID 91245688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).