4-(2-chloroethylsulfonyl)benzonitrile

C9H8ClNO2S — CID 19869523

IUPAC4-(2-chloroethylsulfonyl)benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)CCCl)cc1
InChIInChI=1S/C9H8ClNO2S/c10-5-6-14(12,13)9-3-1-8(7-11)2-4-9/h1-4H,5-6H2
InChIKeyZDLOJWNTNFPUJU-UHFFFAOYSA-N
MW229.69 g/mol
LogP1.57
Rot. Bonds3

About 4-(2-chloroethylsulfonyl)benzonitrile

4-(2-chloroethylsulfonyl)benzonitrile (PubChem CID 19869523) has the molecular formula C9H8ClNO2S and a molecular weight of 229.69 g/mol. Its IUPAC name is 4-(2-chloroethylsulfonyl)benzonitrile.

Molecular Properties

Compound Name4-(2-chloroethylsulfonyl)benzonitrile
PubChem CID19869523
Molecular FormulaC9H8ClNO2S
Molecular Weight229.69 g/mol
Exact Mass229.00
IUPAC Name4-(2-chloroethylsulfonyl)benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)CCCl)cc1
InChIInChI=1S/C9H8ClNO2S/c10-5-6-14(12,13)9-3-1-8(7-11)2-4-9/h1-4H,5-6H2
InChIKeyZDLOJWNTNFPUJU-UHFFFAOYSA-N
XLogP1.57
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.69
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethylsulfonyl)benzonitrile?
The IUPAC name of 4-(2-chloroethylsulfonyl)benzonitrile (CID 19869523) is 4-(2-chloroethylsulfonyl)benzonitrile.
What is the SMILES notation for 4-(2-chloroethylsulfonyl)benzonitrile?
The canonical SMILES for 4-(2-chloroethylsulfonyl)benzonitrile is N#Cc1ccc(S(=O)(=O)CCCl)cc1.
What is the InChIKey of 4-(2-chloroethylsulfonyl)benzonitrile?
The InChIKey is ZDLOJWNTNFPUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO2S/c10-5-6-14(12,13)9-3-1-8(7-11)2-4-9/h1-4H,5-6H2.
What are the key properties of 4-(2-chloroethylsulfonyl)benzonitrile?
4-(2-chloroethylsulfonyl)benzonitrile has a molecular weight of 229.69 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethylsulfonyl)benzonitrile is sourced from PubChem (CID 19869523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).