3-bromo-1-[3-(trifluoromethyl)phenyl]sulfonylindole

C15H9BrF3NO2S — CID 141006407

IUPAC3-bromo-1-[3-(trifluoromethyl)phenyl]sulfonylindole
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)n1cc(Br)c2ccccc21
InChIInChI=1S/C15H9BrF3NO2S/c16-13-9-20(14-7-2-1-6-12(13)14)23(21,22)11-5-3-4-10(8-11)15(17,18)19/h1-9H
InChIKeyDHPDZVPEDSIXCL-UHFFFAOYSA-N
MW404.21 g/mol
LogP4.66
Rot. Bonds2

About 3-bromo-1-[3-(trifluoromethyl)phenyl]sulfonylindole

3-bromo-1-[3-(trifluoromethyl)phenyl]sulfonylindole (PubChem CID 141006407) has the molecular formula C15H9BrF3NO2S and a molecular weight of 404.21 g/mol. Its IUPAC name is 3-bromo-1-[3-(trifluoromethyl)phenyl]sulfonylindole.

Molecular Properties

Compound Name3-bromo-1-[3-(trifluoromethyl)phenyl]sulfonylindole
PubChem CID141006407
Molecular FormulaC15H9BrF3NO2S
Molecular Weight404.21 g/mol
Exact Mass402.95
IUPAC Name3-bromo-1-[3-(trifluoromethyl)phenyl]sulfonylindole
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)n1cc(Br)c2ccccc21
InChIInChI=1S/C15H9BrF3NO2S/c16-13-9-20(14-7-2-1-6-12(13)14)23(21,22)11-5-3-4-10(8-11)15(17,18)19/h1-9H
InChIKeyDHPDZVPEDSIXCL-UHFFFAOYSA-N
XLogP4.66
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.21
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)indole
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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[3-(trifluoromethyl)phenyl]sulfonylindole?
The IUPAC name of 3-bromo-1-[3-(trifluoromethyl)phenyl]sulfonylindole (CID 141006407) is 3-bromo-1-[3-(trifluoromethyl)phenyl]sulfonylindole.
What is the SMILES notation for 3-bromo-1-[3-(trifluoromethyl)phenyl]sulfonylindole?
The canonical SMILES for 3-bromo-1-[3-(trifluoromethyl)phenyl]sulfonylindole is O=S(=O)(c1cccc(C(F)(F)F)c1)n1cc(Br)c2ccccc21.
What is the InChIKey of 3-bromo-1-[3-(trifluoromethyl)phenyl]sulfonylindole?
The InChIKey is DHPDZVPEDSIXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrF3NO2S/c16-13-9-20(14-7-2-1-6-12(13)14)23(21,22)11-5-3-4-10(8-11)15(17,18)19/h1-9H.
What are the key properties of 3-bromo-1-[3-(trifluoromethyl)phenyl]sulfonylindole?
3-bromo-1-[3-(trifluoromethyl)phenyl]sulfonylindole has a molecular weight of 404.21 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[3-(trifluoromethyl)phenyl]sulfonylindole is sourced from PubChem (CID 141006407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).