6-methylsulfonyl-1H-indazole-3-carboxylic acid

C9H8N2O4S — CID 170653132

IUPAC6-methylsulfonyl-1H-indazole-3-carboxylic acid
SMILESCS(=O)(=O)c1ccc2c(C(=O)O)n[nH]c2c1
InChIInChI=1S/C9H8N2O4S/c1-16(14,15)5-2-3-6-7(4-5)10-11-8(6)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyBEKSNGMCXYKIJG-UHFFFAOYSA-N
MW240.24 g/mol
LogP0.66
Rot. Bonds2

About 6-methylsulfonyl-1H-indazole-3-carboxylic acid

6-methylsulfonyl-1H-indazole-3-carboxylic acid (PubChem CID 170653132) has the molecular formula C9H8N2O4S and a molecular weight of 240.24 g/mol. Its IUPAC name is 6-methylsulfonyl-1H-indazole-3-carboxylic acid.

Molecular Properties

Compound Name6-methylsulfonyl-1H-indazole-3-carboxylic acid
PubChem CID170653132
Molecular FormulaC9H8N2O4S
Molecular Weight240.24 g/mol
Exact Mass240.02
IUPAC Name6-methylsulfonyl-1H-indazole-3-carboxylic acid
SMILESCS(=O)(=O)c1ccc2c(C(=O)O)n[nH]c2c1
InChIInChI=1S/C9H8N2O4S/c1-16(14,15)5-2-3-6-7(4-5)10-11-8(6)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyBEKSNGMCXYKIJG-UHFFFAOYSA-N
XLogP0.66
TPSA100.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.24
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methylsulfonyl-1H-indazole-3-carboxylic acid?
The IUPAC name of 6-methylsulfonyl-1H-indazole-3-carboxylic acid (CID 170653132) is 6-methylsulfonyl-1H-indazole-3-carboxylic acid.
What is the SMILES notation for 6-methylsulfonyl-1H-indazole-3-carboxylic acid?
The canonical SMILES for 6-methylsulfonyl-1H-indazole-3-carboxylic acid is CS(=O)(=O)c1ccc2c(C(=O)O)n[nH]c2c1.
What is the InChIKey of 6-methylsulfonyl-1H-indazole-3-carboxylic acid?
The InChIKey is BEKSNGMCXYKIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O4S/c1-16(14,15)5-2-3-6-7(4-5)10-11-8(6)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13).
What are the key properties of 6-methylsulfonyl-1H-indazole-3-carboxylic acid?
6-methylsulfonyl-1H-indazole-3-carboxylic acid has a molecular weight of 240.24 g/mol, XLogP of 0.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfonyl-1H-indazole-3-carboxylic acid is sourced from PubChem (CID 170653132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).