6-bromo-5-(4-chloro-2-fluorophenoxy)-1-ethylsulfonylindole

C16H12BrClFNO3S — CID 167433351

IUPAC6-bromo-5-(4-chloro-2-fluorophenoxy)-1-ethylsulfonylindole
SMILESCCS(=O)(=O)n1ccc2cc(Oc3ccc(Cl)cc3F)c(Br)cc21
InChIInChI=1S/C16H12BrClFNO3S/c1-2-24(21,22)20-6-5-10-7-16(12(17)9-14(10)20)23-15-4-3-11(18)8-13(15)19/h3-9H,2H2,1H3
InChIKeyYYBJWSWUXKTRBP-UHFFFAOYSA-N
MW432.70 g/mol
LogP5.19
Rot. Bonds4

About 6-bromo-5-(4-chloro-2-fluorophenoxy)-1-ethylsulfonylindole

6-bromo-5-(4-chloro-2-fluorophenoxy)-1-ethylsulfonylindole (PubChem CID 167433351) has the molecular formula C16H12BrClFNO3S and a molecular weight of 432.70 g/mol. Its IUPAC name is 6-bromo-5-(4-chloro-2-fluorophenoxy)-1-ethylsulfonylindole.

Molecular Properties

Compound Name6-bromo-5-(4-chloro-2-fluorophenoxy)-1-ethylsulfonylindole
PubChem CID167433351
Molecular FormulaC16H12BrClFNO3S
Molecular Weight432.70 g/mol
Exact Mass430.94
IUPAC Name6-bromo-5-(4-chloro-2-fluorophenoxy)-1-ethylsulfonylindole
SMILESCCS(=O)(=O)n1ccc2cc(Oc3ccc(Cl)cc3F)c(Br)cc21
InChIInChI=1S/C16H12BrClFNO3S/c1-2-24(21,22)20-6-5-10-7-16(12(17)9-14(10)20)23-15-4-3-11(18)8-13(15)19/h3-9H,2H2,1H3
InChIKeyYYBJWSWUXKTRBP-UHFFFAOYSA-N
XLogP5.19
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.70
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-(4-chloro-2-fluorophenoxy)-1-ethylsulfonylindole?
The IUPAC name of 6-bromo-5-(4-chloro-2-fluorophenoxy)-1-ethylsulfonylindole (CID 167433351) is 6-bromo-5-(4-chloro-2-fluorophenoxy)-1-ethylsulfonylindole.
What is the SMILES notation for 6-bromo-5-(4-chloro-2-fluorophenoxy)-1-ethylsulfonylindole?
The canonical SMILES for 6-bromo-5-(4-chloro-2-fluorophenoxy)-1-ethylsulfonylindole is CCS(=O)(=O)n1ccc2cc(Oc3ccc(Cl)cc3F)c(Br)cc21.
What is the InChIKey of 6-bromo-5-(4-chloro-2-fluorophenoxy)-1-ethylsulfonylindole?
The InChIKey is YYBJWSWUXKTRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClFNO3S/c1-2-24(21,22)20-6-5-10-7-16(12(17)9-14(10)20)23-15-4-3-11(18)8-13(15)19/h3-9H,2H2,1H3.
What are the key properties of 6-bromo-5-(4-chloro-2-fluorophenoxy)-1-ethylsulfonylindole?
6-bromo-5-(4-chloro-2-fluorophenoxy)-1-ethylsulfonylindole has a molecular weight of 432.70 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-(4-chloro-2-fluorophenoxy)-1-ethylsulfonylindole is sourced from PubChem (CID 167433351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).