6-bromo-3-iodo-1-methylsulfonylindazole

C8H6BrIN2O2S — CID 138734299

IUPAC6-bromo-3-iodo-1-methylsulfonylindazole
SMILESCS(=O)(=O)n1nc(I)c2ccc(Br)cc21
InChIInChI=1S/C8H6BrIN2O2S/c1-15(13,14)12-7-4-5(9)2-3-6(7)8(10)11-12/h2-4H,1H3
InChIKeyYGTXVAUADUIJJS-UHFFFAOYSA-N
MW401.02 g/mol
LogP2.21
Rot. Bonds1

About 6-bromo-3-iodo-1-methylsulfonylindazole

6-bromo-3-iodo-1-methylsulfonylindazole (PubChem CID 138734299) has the molecular formula C8H6BrIN2O2S and a molecular weight of 401.02 g/mol. Its IUPAC name is 6-bromo-3-iodo-1-methylsulfonylindazole.

Molecular Properties

Compound Name6-bromo-3-iodo-1-methylsulfonylindazole
PubChem CID138734299
Molecular FormulaC8H6BrIN2O2S
Molecular Weight401.02 g/mol
Exact Mass399.84
IUPAC Name6-bromo-3-iodo-1-methylsulfonylindazole
SMILESCS(=O)(=O)n1nc(I)c2ccc(Br)cc21
InChIInChI=1S/C8H6BrIN2O2S/c1-15(13,14)12-7-4-5(9)2-3-6(7)8(10)11-12/h2-4H,1H3
InChIKeyYGTXVAUADUIJJS-UHFFFAOYSA-N
XLogP2.21
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.02
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-1-methylsulfonylindazole
CID 167427897
1-(benzenesulfonyl)-6-bromoindazol-3-amine
CID 163248810
6-bromo-3-ethylindazole-1-carboxylic acid
CID 137497469
tert-butyl 5-bromo-3-iodoindazole-1-carboxylate
CID 53439660
1-(2,7-dibromocarbazol-9-yl)ethanone
CID 58556563
3,6-dibromo-1-methylindazole
CID 76846072
6-fluoro-3-iodo-1-(3-methylsulfonylpropyl)indazole
CID 71574937
2,7-dibromo-9-methylcarbazole
CID 11851387
6-bromo-1-methylindazole-3-carbaldehyde
CID 83912445
6-bromo-1,3-dimethylindazole;ethane
CID 145062136
6-bromo-1-methylindazol-3-amine
CID 46835549
5-bromo-2-methylindazole-3-sulfonyl fluoride
CID 166432675

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-iodo-1-methylsulfonylindazole?
The IUPAC name of 6-bromo-3-iodo-1-methylsulfonylindazole (CID 138734299) is 6-bromo-3-iodo-1-methylsulfonylindazole.
What is the SMILES notation for 6-bromo-3-iodo-1-methylsulfonylindazole?
The canonical SMILES for 6-bromo-3-iodo-1-methylsulfonylindazole is CS(=O)(=O)n1nc(I)c2ccc(Br)cc21.
What is the InChIKey of 6-bromo-3-iodo-1-methylsulfonylindazole?
The InChIKey is YGTXVAUADUIJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrIN2O2S/c1-15(13,14)12-7-4-5(9)2-3-6(7)8(10)11-12/h2-4H,1H3.
What are the key properties of 6-bromo-3-iodo-1-methylsulfonylindazole?
6-bromo-3-iodo-1-methylsulfonylindazole has a molecular weight of 401.02 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-iodo-1-methylsulfonylindazole is sourced from PubChem (CID 138734299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).