1-methylindazole-6-sulfonic acid

C8H8N2O3S — CID 22889763

IUPAC1-methylindazole-6-sulfonic acid
SMILESCn1ncc2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C8H8N2O3S/c1-10-8-4-7(14(11,12)13)3-2-6(8)5-9-10/h2-5H,1H3,(H,11,12,13)
InChIKeyLVAOLWFWANLKIL-UHFFFAOYSA-N
MW212.23 g/mol
LogP0.82
Rot. Bonds1

About 1-methylindazole-6-sulfonic acid

1-methylindazole-6-sulfonic acid (PubChem CID 22889763) has the molecular formula C8H8N2O3S and a molecular weight of 212.23 g/mol. Its IUPAC name is 1-methylindazole-6-sulfonic acid.

Molecular Properties

Compound Name1-methylindazole-6-sulfonic acid
PubChem CID22889763
Molecular FormulaC8H8N2O3S
Molecular Weight212.23 g/mol
Exact Mass212.03
IUPAC Name1-methylindazole-6-sulfonic acid
SMILESCn1ncc2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C8H8N2O3S/c1-10-8-4-7(14(11,12)13)3-2-6(8)5-9-10/h2-5H,1H3,(H,11,12,13)
InChIKeyLVAOLWFWANLKIL-UHFFFAOYSA-N
XLogP0.82
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.23
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methylindazole-6-sulfonic acid?
The IUPAC name of 1-methylindazole-6-sulfonic acid (CID 22889763) is 1-methylindazole-6-sulfonic acid.
What is the SMILES notation for 1-methylindazole-6-sulfonic acid?
The canonical SMILES for 1-methylindazole-6-sulfonic acid is Cn1ncc2ccc(S(=O)(=O)O)cc21.
What is the InChIKey of 1-methylindazole-6-sulfonic acid?
The InChIKey is LVAOLWFWANLKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O3S/c1-10-8-4-7(14(11,12)13)3-2-6(8)5-9-10/h2-5H,1H3,(H,11,12,13).
What are the key properties of 1-methylindazole-6-sulfonic acid?
1-methylindazole-6-sulfonic acid has a molecular weight of 212.23 g/mol, XLogP of 0.82, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylindazole-6-sulfonic acid is sourced from PubChem (CID 22889763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).