6-fluoro-3-iodo-1-(3-methylsulfonylpropyl)indazole

C11H12FIN2O2S — CID 71574937

IUPAC6-fluoro-3-iodo-1-(3-methylsulfonylpropyl)indazole
SMILESCS(=O)(=O)CCCn1nc(I)c2ccc(F)cc21
InChIInChI=1S/C11H12FIN2O2S/c1-18(16,17)6-2-5-15-10-7-8(12)3-4-9(10)11(13)14-15/h3-4,7H,2,5-6H2,1H3
InChIKeyIURBIUPIWISBPY-UHFFFAOYSA-N
MW382.20 g/mol
LogP2.21
Rot. Bonds4

About 6-fluoro-3-iodo-1-(3-methylsulfonylpropyl)indazole

6-fluoro-3-iodo-1-(3-methylsulfonylpropyl)indazole (PubChem CID 71574937) has the molecular formula C11H12FIN2O2S and a molecular weight of 382.20 g/mol. Its IUPAC name is 6-fluoro-3-iodo-1-(3-methylsulfonylpropyl)indazole.

Molecular Properties

Compound Name6-fluoro-3-iodo-1-(3-methylsulfonylpropyl)indazole
PubChem CID71574937
Molecular FormulaC11H12FIN2O2S
Molecular Weight382.20 g/mol
Exact Mass381.96
IUPAC Name6-fluoro-3-iodo-1-(3-methylsulfonylpropyl)indazole
SMILESCS(=O)(=O)CCCn1nc(I)c2ccc(F)cc21
InChIInChI=1S/C11H12FIN2O2S/c1-18(16,17)6-2-5-15-10-7-8(12)3-4-9(10)11(13)14-15/h3-4,7H,2,5-6H2,1H3
InChIKeyIURBIUPIWISBPY-UHFFFAOYSA-N
XLogP2.21
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.20
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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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-iodo-1-(3-methylsulfonylpropyl)indazole?
The IUPAC name of 6-fluoro-3-iodo-1-(3-methylsulfonylpropyl)indazole (CID 71574937) is 6-fluoro-3-iodo-1-(3-methylsulfonylpropyl)indazole.
What is the SMILES notation for 6-fluoro-3-iodo-1-(3-methylsulfonylpropyl)indazole?
The canonical SMILES for 6-fluoro-3-iodo-1-(3-methylsulfonylpropyl)indazole is CS(=O)(=O)CCCn1nc(I)c2ccc(F)cc21.
What is the InChIKey of 6-fluoro-3-iodo-1-(3-methylsulfonylpropyl)indazole?
The InChIKey is IURBIUPIWISBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FIN2O2S/c1-18(16,17)6-2-5-15-10-7-8(12)3-4-9(10)11(13)14-15/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 6-fluoro-3-iodo-1-(3-methylsulfonylpropyl)indazole?
6-fluoro-3-iodo-1-(3-methylsulfonylpropyl)indazole has a molecular weight of 382.20 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-iodo-1-(3-methylsulfonylpropyl)indazole is sourced from PubChem (CID 71574937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).