2-bromo-3-fluoro-6-methylsulfonylbenzonitrile

C8H5BrFNO2S — CID 118165008

IUPAC2-bromo-3-fluoro-6-methylsulfonylbenzonitrile
SMILESCS(=O)(=O)c1ccc(F)c(Br)c1C#N
InChIInChI=1S/C8H5BrFNO2S/c1-14(12,13)7-3-2-6(10)8(9)5(7)4-11/h2-3H,1H3
InChIKeyNLCZYHNRDPWMIH-UHFFFAOYSA-N
MW278.10 g/mol
LogP1.86
Rot. Bonds1

About 2-bromo-3-fluoro-6-methylsulfonylbenzonitrile

2-bromo-3-fluoro-6-methylsulfonylbenzonitrile (PubChem CID 118165008) has the molecular formula C8H5BrFNO2S and a molecular weight of 278.10 g/mol. Its IUPAC name is 2-bromo-3-fluoro-6-methylsulfonylbenzonitrile.

Molecular Properties

Compound Name2-bromo-3-fluoro-6-methylsulfonylbenzonitrile
PubChem CID118165008
Molecular FormulaC8H5BrFNO2S
Molecular Weight278.10 g/mol
Exact Mass276.92
IUPAC Name2-bromo-3-fluoro-6-methylsulfonylbenzonitrile
SMILESCS(=O)(=O)c1ccc(F)c(Br)c1C#N
InChIInChI=1S/C8H5BrFNO2S/c1-14(12,13)7-3-2-6(10)8(9)5(7)4-11/h2-3H,1H3
InChIKeyNLCZYHNRDPWMIH-UHFFFAOYSA-N
XLogP1.86
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.10
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-6-methylsulfonylbenzonitrile?
The IUPAC name of 2-bromo-3-fluoro-6-methylsulfonylbenzonitrile (CID 118165008) is 2-bromo-3-fluoro-6-methylsulfonylbenzonitrile.
What is the SMILES notation for 2-bromo-3-fluoro-6-methylsulfonylbenzonitrile?
The canonical SMILES for 2-bromo-3-fluoro-6-methylsulfonylbenzonitrile is CS(=O)(=O)c1ccc(F)c(Br)c1C#N.
What is the InChIKey of 2-bromo-3-fluoro-6-methylsulfonylbenzonitrile?
The InChIKey is NLCZYHNRDPWMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrFNO2S/c1-14(12,13)7-3-2-6(10)8(9)5(7)4-11/h2-3H,1H3.
What are the key properties of 2-bromo-3-fluoro-6-methylsulfonylbenzonitrile?
2-bromo-3-fluoro-6-methylsulfonylbenzonitrile has a molecular weight of 278.10 g/mol, XLogP of 1.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-6-methylsulfonylbenzonitrile is sourced from PubChem (CID 118165008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).