3-chloro-5-cyano-4-methylbenzenesulfonyl chloride

C8H5Cl2NO2S — CID 130778089

IUPAC3-chloro-5-cyano-4-methylbenzenesulfonyl chloride
SMILESCc1c(Cl)cc(S(=O)(=O)Cl)cc1C#N
InChIInChI=1S/C8H5Cl2NO2S/c1-5-6(4-11)2-7(3-8(5)9)14(10,12)13/h2-3H,1H3
InChIKeyGDEQKGQVBXZSLC-UHFFFAOYSA-N
MW250.11 g/mol
LogP2.45
Rot. Bonds1

About 3-chloro-5-cyano-4-methylbenzenesulfonyl chloride

3-chloro-5-cyano-4-methylbenzenesulfonyl chloride (PubChem CID 130778089) has the molecular formula C8H5Cl2NO2S and a molecular weight of 250.11 g/mol. Its IUPAC name is 3-chloro-5-cyano-4-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name3-chloro-5-cyano-4-methylbenzenesulfonyl chloride
PubChem CID130778089
Molecular FormulaC8H5Cl2NO2S
Molecular Weight250.11 g/mol
Exact Mass248.94
IUPAC Name3-chloro-5-cyano-4-methylbenzenesulfonyl chloride
SMILESCc1c(Cl)cc(S(=O)(=O)Cl)cc1C#N
InChIInChI=1S/C8H5Cl2NO2S/c1-5-6(4-11)2-7(3-8(5)9)14(10,12)13/h2-3H,1H3
InChIKeyGDEQKGQVBXZSLC-UHFFFAOYSA-N
XLogP2.45
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.11
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-5-cyano-4-methylbenzenesulfonyl chloride
CID 130965739
3-cyano-4-methyl-5-(trifluoromethyl)benzenesulfonyl chloride
CID 131253709
5-chloro-4-methylbenzene-1,3-dicarbonitrile
CID 90227177
2-chloro-5-cyano-4-methylbenzenesulfonyl chloride
CID 130960866
3-chloro-4-cyano-5-nitrobenzenesulfonyl chloride
CID 131488589
3-cyano-5-hydroxy-2-methylbenzenesulfonyl chloride
CID 130779296
3-bromo-4-(bromomethyl)-5-cyanobenzenesulfonyl chloride
CID 131390110
3-(aminomethyl)-4-bromo-5-cyanobenzenesulfonyl chloride
CID 131497393
3-chloro-4-methyl-5-(methylcarbamoyl)benzenesulfonyl chloride
CID 107100578
4-bromo-3-cyano-5-(hydroxymethyl)benzenesulfonyl chloride
CID 118845008
2,5-dichloro-4-cyanobenzenesulfonyl chloride
CID 131168951
3-cyano-4-fluoro-5-nitrobenzenesulfonyl chloride
CID 131322149

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-cyano-4-methylbenzenesulfonyl chloride?
The IUPAC name of 3-chloro-5-cyano-4-methylbenzenesulfonyl chloride (CID 130778089) is 3-chloro-5-cyano-4-methylbenzenesulfonyl chloride.
What is the SMILES notation for 3-chloro-5-cyano-4-methylbenzenesulfonyl chloride?
The canonical SMILES for 3-chloro-5-cyano-4-methylbenzenesulfonyl chloride is Cc1c(Cl)cc(S(=O)(=O)Cl)cc1C#N.
What is the InChIKey of 3-chloro-5-cyano-4-methylbenzenesulfonyl chloride?
The InChIKey is GDEQKGQVBXZSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2NO2S/c1-5-6(4-11)2-7(3-8(5)9)14(10,12)13/h2-3H,1H3.
What are the key properties of 3-chloro-5-cyano-4-methylbenzenesulfonyl chloride?
3-chloro-5-cyano-4-methylbenzenesulfonyl chloride has a molecular weight of 250.11 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-cyano-4-methylbenzenesulfonyl chloride is sourced from PubChem (CID 130778089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).