2-chloro-6-methylsulfonylbenzonitrile

C8H6ClNO2S — CID 71758407

IUPAC2-chloro-6-methylsulfonylbenzonitrile
SMILESCS(=O)(=O)c1cccc(Cl)c1C#N
InChIInChI=1S/C8H6ClNO2S/c1-13(11,12)8-4-2-3-7(9)6(8)5-10/h2-4H,1H3
InChIKeyGIYQFIWMLBANSP-UHFFFAOYSA-N
MW215.66 g/mol
LogP1.62
Rot. Bonds1

About 2-chloro-6-methylsulfonylbenzonitrile

2-chloro-6-methylsulfonylbenzonitrile (PubChem CID 71758407) has the molecular formula C8H6ClNO2S and a molecular weight of 215.66 g/mol. Its IUPAC name is 2-chloro-6-methylsulfonylbenzonitrile.

Molecular Properties

Compound Name2-chloro-6-methylsulfonylbenzonitrile
PubChem CID71758407
Molecular FormulaC8H6ClNO2S
Molecular Weight215.66 g/mol
Exact Mass214.98
IUPAC Name2-chloro-6-methylsulfonylbenzonitrile
SMILESCS(=O)(=O)c1cccc(Cl)c1C#N
InChIInChI=1S/C8H6ClNO2S/c1-13(11,12)8-4-2-3-7(9)6(8)5-10/h2-4H,1H3
InChIKeyGIYQFIWMLBANSP-UHFFFAOYSA-N
XLogP1.62
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.66
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-Chloro-1-methyl-4-(methylsulfonyl)-benzene
CID 11052752
2-[(3,5-Dichlorophenyl)sulfonyl]-6-fluorobenzenecarbonitrile
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5-Chloro-2-cyanobenzenesulfonyl chloride
CID 16792538
3-Chloro-4-cyanobenzene-1-sulfonyl chloride
CID 18071892
3-Chloro-2-cyanobenzenesulfonyl chloride
CID 18974428
2-Chloro-4-(methylsulfanyl)benzonitrile
CID 62949006
1-Chloro-3-methylsulfonyl-2-(trifluoromethyl)benzene
CID 54480718
2-(Methanesulfonyl)benzonitrile
CID 22346290
(o-Chlorophenyl)phenylsulphonylacetonitrile
CID 10379547
2-Chloro-6-(difluoromethylsulfonyl)-3-fluorobenzonitrile
CID 117942381
2-Chloro-3-fluoro-6-(trifluoromethylsulfonyl)benzonitrile
CID 117942460
[(3-Chloro-2-cyano-4-fluorophenyl)-methyl-oxo-lambda6-sulfanylidene]cyanamide
CID 118165072

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-methylsulfonylbenzonitrile?
The IUPAC name of 2-chloro-6-methylsulfonylbenzonitrile (CID 71758407) is 2-chloro-6-methylsulfonylbenzonitrile.
What is the SMILES notation for 2-chloro-6-methylsulfonylbenzonitrile?
The canonical SMILES for 2-chloro-6-methylsulfonylbenzonitrile is CS(=O)(=O)c1cccc(Cl)c1C#N.
What is the InChIKey of 2-chloro-6-methylsulfonylbenzonitrile?
The InChIKey is GIYQFIWMLBANSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO2S/c1-13(11,12)8-4-2-3-7(9)6(8)5-10/h2-4H,1H3.
What are the key properties of 2-chloro-6-methylsulfonylbenzonitrile?
2-chloro-6-methylsulfonylbenzonitrile has a molecular weight of 215.66 g/mol, XLogP of 1.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-methylsulfonylbenzonitrile is sourced from PubChem (CID 71758407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).