2,3,5,6-tetrachloro-4-(2-chloroethylsulfonyl)benzonitrile

C9H4Cl5NO2S — CID 90673200

IUPAC2,3,5,6-tetrachloro-4-(2-chloroethylsulfonyl)benzonitrile
SMILESN#Cc1c(Cl)c(Cl)c(S(=O)(=O)CCCl)c(Cl)c1Cl
InChIInChI=1S/C9H4Cl5NO2S/c10-1-2-18(16,17)9-7(13)5(11)4(3-15)6(12)8(9)14/h1-2H2
InChIKeyBRFPGGCEERZVSA-UHFFFAOYSA-N
MW367.47 g/mol
LogP4.18
Rot. Bonds3

About 2,3,5,6-tetrachloro-4-(2-chloroethylsulfonyl)benzonitrile

2,3,5,6-tetrachloro-4-(2-chloroethylsulfonyl)benzonitrile (PubChem CID 90673200) has the molecular formula C9H4Cl5NO2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 2,3,5,6-tetrachloro-4-(2-chloroethylsulfonyl)benzonitrile.

Molecular Properties

Compound Name2,3,5,6-tetrachloro-4-(2-chloroethylsulfonyl)benzonitrile
PubChem CID90673200
Molecular FormulaC9H4Cl5NO2S
Molecular Weight367.47 g/mol
Exact Mass364.84
IUPAC Name2,3,5,6-tetrachloro-4-(2-chloroethylsulfonyl)benzonitrile
SMILESN#Cc1c(Cl)c(Cl)c(S(=O)(=O)CCCl)c(Cl)c1Cl
InChIInChI=1S/C9H4Cl5NO2S/c10-1-2-18(16,17)9-7(13)5(11)4(3-15)6(12)8(9)14/h1-2H2
InChIKeyBRFPGGCEERZVSA-UHFFFAOYSA-N
XLogP4.18
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrachloro-4-(2-chloroethylsulfonyl)benzonitrile?
The IUPAC name of 2,3,5,6-tetrachloro-4-(2-chloroethylsulfonyl)benzonitrile (CID 90673200) is 2,3,5,6-tetrachloro-4-(2-chloroethylsulfonyl)benzonitrile.
What is the SMILES notation for 2,3,5,6-tetrachloro-4-(2-chloroethylsulfonyl)benzonitrile?
The canonical SMILES for 2,3,5,6-tetrachloro-4-(2-chloroethylsulfonyl)benzonitrile is N#Cc1c(Cl)c(Cl)c(S(=O)(=O)CCCl)c(Cl)c1Cl.
What is the InChIKey of 2,3,5,6-tetrachloro-4-(2-chloroethylsulfonyl)benzonitrile?
The InChIKey is BRFPGGCEERZVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Cl5NO2S/c10-1-2-18(16,17)9-7(13)5(11)4(3-15)6(12)8(9)14/h1-2H2.
What are the key properties of 2,3,5,6-tetrachloro-4-(2-chloroethylsulfonyl)benzonitrile?
2,3,5,6-tetrachloro-4-(2-chloroethylsulfonyl)benzonitrile has a molecular weight of 367.47 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrachloro-4-(2-chloroethylsulfonyl)benzonitrile is sourced from PubChem (CID 90673200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).