5-bromo-1-methylsulfonylindazole

C8H7BrN2O2S — CID 167427897

IUPAC5-bromo-1-methylsulfonylindazole
SMILESCS(=O)(=O)n1ncc2cc(Br)ccc21
InChIInChI=1S/C8H7BrN2O2S/c1-14(12,13)11-8-3-2-7(9)4-6(8)5-10-11/h2-5H,1H3
InChIKeyBNZFYYPQFLGGPW-UHFFFAOYSA-N
MW275.13 g/mol
LogP1.61
Rot. Bonds1

About 5-bromo-1-methylsulfonylindazole

5-bromo-1-methylsulfonylindazole (PubChem CID 167427897) has the molecular formula C8H7BrN2O2S and a molecular weight of 275.13 g/mol. Its IUPAC name is 5-bromo-1-methylsulfonylindazole.

Molecular Properties

Compound Name5-bromo-1-methylsulfonylindazole
PubChem CID167427897
Molecular FormulaC8H7BrN2O2S
Molecular Weight275.13 g/mol
Exact Mass273.94
IUPAC Name5-bromo-1-methylsulfonylindazole
SMILESCS(=O)(=O)n1ncc2cc(Br)ccc21
InChIInChI=1S/C8H7BrN2O2S/c1-14(12,13)11-8-3-2-7(9)4-6(8)5-10-11/h2-5H,1H3
InChIKeyBNZFYYPQFLGGPW-UHFFFAOYSA-N
XLogP1.61
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.13
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-methylsulfonylindazole?
The IUPAC name of 5-bromo-1-methylsulfonylindazole (CID 167427897) is 5-bromo-1-methylsulfonylindazole.
What is the SMILES notation for 5-bromo-1-methylsulfonylindazole?
The canonical SMILES for 5-bromo-1-methylsulfonylindazole is CS(=O)(=O)n1ncc2cc(Br)ccc21.
What is the InChIKey of 5-bromo-1-methylsulfonylindazole?
The InChIKey is BNZFYYPQFLGGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN2O2S/c1-14(12,13)11-8-3-2-7(9)4-6(8)5-10-11/h2-5H,1H3.
What are the key properties of 5-bromo-1-methylsulfonylindazole?
5-bromo-1-methylsulfonylindazole has a molecular weight of 275.13 g/mol, XLogP of 1.61, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-methylsulfonylindazole is sourced from PubChem (CID 167427897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).