3-bromo-2-chloro-6-methylsulfonylbenzonitrile

C8H5BrClNO2S — CID 156859343

IUPAC3-bromo-2-chloro-6-methylsulfonylbenzonitrile
SMILESCS(=O)(=O)c1ccc(Br)c(Cl)c1C#N
InChIInChI=1S/C8H5BrClNO2S/c1-14(12,13)7-3-2-6(9)8(10)5(7)4-11/h2-3H,1H3
InChIKeyNOXQCBHHWPJYPP-UHFFFAOYSA-N
MW294.56 g/mol
LogP2.38
Rot. Bonds1

About 3-bromo-2-chloro-6-methylsulfonylbenzonitrile

3-bromo-2-chloro-6-methylsulfonylbenzonitrile (PubChem CID 156859343) has the molecular formula C8H5BrClNO2S and a molecular weight of 294.56 g/mol. Its IUPAC name is 3-bromo-2-chloro-6-methylsulfonylbenzonitrile.

Molecular Properties

Compound Name3-bromo-2-chloro-6-methylsulfonylbenzonitrile
PubChem CID156859343
Molecular FormulaC8H5BrClNO2S
Molecular Weight294.56 g/mol
Exact Mass292.89
IUPAC Name3-bromo-2-chloro-6-methylsulfonylbenzonitrile
SMILESCS(=O)(=O)c1ccc(Br)c(Cl)c1C#N
InChIInChI=1S/C8H5BrClNO2S/c1-14(12,13)7-3-2-6(9)8(10)5(7)4-11/h2-3H,1H3
InChIKeyNOXQCBHHWPJYPP-UHFFFAOYSA-N
XLogP2.38
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.56
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-chloro-6-methylsulfonylbenzonitrile?
The IUPAC name of 3-bromo-2-chloro-6-methylsulfonylbenzonitrile (CID 156859343) is 3-bromo-2-chloro-6-methylsulfonylbenzonitrile.
What is the SMILES notation for 3-bromo-2-chloro-6-methylsulfonylbenzonitrile?
The canonical SMILES for 3-bromo-2-chloro-6-methylsulfonylbenzonitrile is CS(=O)(=O)c1ccc(Br)c(Cl)c1C#N.
What is the InChIKey of 3-bromo-2-chloro-6-methylsulfonylbenzonitrile?
The InChIKey is NOXQCBHHWPJYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClNO2S/c1-14(12,13)7-3-2-6(9)8(10)5(7)4-11/h2-3H,1H3.
What are the key properties of 3-bromo-2-chloro-6-methylsulfonylbenzonitrile?
3-bromo-2-chloro-6-methylsulfonylbenzonitrile has a molecular weight of 294.56 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-chloro-6-methylsulfonylbenzonitrile is sourced from PubChem (CID 156859343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).