1-(benzenesulfonyl)-5-fluoro-4-iodoindole

C14H9FINO2S — CID 118537676

IUPAC1-(benzenesulfonyl)-5-fluoro-4-iodoindole
SMILESO=S(=O)(c1ccccc1)n1ccc2c(I)c(F)ccc21
InChIInChI=1S/C14H9FINO2S/c15-12-6-7-13-11(14(12)16)8-9-17(13)20(18,19)10-4-2-1-3-5-10/h1-9H
InChIKeyXSNOVGIUGLCKSP-UHFFFAOYSA-N
MW401.20 g/mol
LogP3.62
Rot. Bonds2

About 1-(benzenesulfonyl)-5-fluoro-4-iodoindole

1-(benzenesulfonyl)-5-fluoro-4-iodoindole (PubChem CID 118537676) has the molecular formula C14H9FINO2S and a molecular weight of 401.20 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-fluoro-4-iodoindole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-fluoro-4-iodoindole
PubChem CID118537676
Molecular FormulaC14H9FINO2S
Molecular Weight401.20 g/mol
Exact Mass400.94
IUPAC Name1-(benzenesulfonyl)-5-fluoro-4-iodoindole
SMILESO=S(=O)(c1ccccc1)n1ccc2c(I)c(F)ccc21
InChIInChI=1S/C14H9FINO2S/c15-12-6-7-13-11(14(12)16)8-9-17(13)20(18,19)10-4-2-1-3-5-10/h1-9H
InChIKeyXSNOVGIUGLCKSP-UHFFFAOYSA-N
XLogP3.62
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.20
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-fluoro-4-iodoindole?
The IUPAC name of 1-(benzenesulfonyl)-5-fluoro-4-iodoindole (CID 118537676) is 1-(benzenesulfonyl)-5-fluoro-4-iodoindole.
What is the SMILES notation for 1-(benzenesulfonyl)-5-fluoro-4-iodoindole?
The canonical SMILES for 1-(benzenesulfonyl)-5-fluoro-4-iodoindole is O=S(=O)(c1ccccc1)n1ccc2c(I)c(F)ccc21.
What is the InChIKey of 1-(benzenesulfonyl)-5-fluoro-4-iodoindole?
The InChIKey is XSNOVGIUGLCKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9FINO2S/c15-12-6-7-13-11(14(12)16)8-9-17(13)20(18,19)10-4-2-1-3-5-10/h1-9H.
What are the key properties of 1-(benzenesulfonyl)-5-fluoro-4-iodoindole?
1-(benzenesulfonyl)-5-fluoro-4-iodoindole has a molecular weight of 401.20 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-fluoro-4-iodoindole is sourced from PubChem (CID 118537676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).