2-(4-bromo-2-fluorophenyl)sulfonylacetonitrile

C8H5BrFNO2S — CID 53337166

IUPAC2-(4-bromo-2-fluorophenyl)sulfonylacetonitrile
SMILESN#CCS(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C8H5BrFNO2S/c9-6-1-2-8(7(10)5-6)14(12,13)4-3-11/h1-2,5H,4H2
InChIKeyPTYYQBFZQNQEHT-UHFFFAOYSA-N
MW278.10 g/mol
LogP1.89
Rot. Bonds2

About 2-(4-bromo-2-fluorophenyl)sulfonylacetonitrile

2-(4-bromo-2-fluorophenyl)sulfonylacetonitrile (PubChem CID 53337166) has the molecular formula C8H5BrFNO2S and a molecular weight of 278.10 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenyl)sulfonylacetonitrile.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenyl)sulfonylacetonitrile
PubChem CID53337166
Molecular FormulaC8H5BrFNO2S
Molecular Weight278.10 g/mol
Exact Mass276.92
IUPAC Name2-(4-bromo-2-fluorophenyl)sulfonylacetonitrile
SMILESN#CCS(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C8H5BrFNO2S/c9-6-1-2-8(7(10)5-6)14(12,13)4-3-11/h1-2,5H,4H2
InChIKeyPTYYQBFZQNQEHT-UHFFFAOYSA-N
XLogP1.89
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.10
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluorophenyl)sulfonylacetonitrile?
The IUPAC name of 2-(4-bromo-2-fluorophenyl)sulfonylacetonitrile (CID 53337166) is 2-(4-bromo-2-fluorophenyl)sulfonylacetonitrile.
What is the SMILES notation for 2-(4-bromo-2-fluorophenyl)sulfonylacetonitrile?
The canonical SMILES for 2-(4-bromo-2-fluorophenyl)sulfonylacetonitrile is N#CCS(=O)(=O)c1ccc(Br)cc1F.
What is the InChIKey of 2-(4-bromo-2-fluorophenyl)sulfonylacetonitrile?
The InChIKey is PTYYQBFZQNQEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrFNO2S/c9-6-1-2-8(7(10)5-6)14(12,13)4-3-11/h1-2,5H,4H2.
What are the key properties of 2-(4-bromo-2-fluorophenyl)sulfonylacetonitrile?
2-(4-bromo-2-fluorophenyl)sulfonylacetonitrile has a molecular weight of 278.10 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluorophenyl)sulfonylacetonitrile is sourced from PubChem (CID 53337166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).