1-chloro-3-(1-chloroethylsulfonyl)benzene

C8H8Cl2O2S — CID 173357719

IUPAC1-chloro-3-(1-chloroethylsulfonyl)benzene
SMILESCC(Cl)S(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C8H8Cl2O2S/c1-6(9)13(11,12)8-4-2-3-7(10)5-8/h2-6H,1H3
InChIKeyLFFAVOZIQKJMNO-UHFFFAOYSA-N
MW239.12 g/mol
LogP2.70
Rot. Bonds2

About 1-chloro-3-(1-chloroethylsulfonyl)benzene

1-chloro-3-(1-chloroethylsulfonyl)benzene (PubChem CID 173357719) has the molecular formula C8H8Cl2O2S and a molecular weight of 239.12 g/mol. Its IUPAC name is 1-chloro-3-(1-chloroethylsulfonyl)benzene.

Molecular Properties

Compound Name1-chloro-3-(1-chloroethylsulfonyl)benzene
PubChem CID173357719
Molecular FormulaC8H8Cl2O2S
Molecular Weight239.12 g/mol
Exact Mass237.96
IUPAC Name1-chloro-3-(1-chloroethylsulfonyl)benzene
SMILESCC(Cl)S(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C8H8Cl2O2S/c1-6(9)13(11,12)8-4-2-3-7(10)5-8/h2-6H,1H3
InChIKeyLFFAVOZIQKJMNO-UHFFFAOYSA-N
XLogP2.70
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.12
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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bis(3-chlorobenzenesulfonate);mercury(2+)
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3-chloro-N-(3-chlorophenyl)sulfonylbenzenesulfonamide
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3-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(1-chloroethylsulfonyl)benzene?
The IUPAC name of 1-chloro-3-(1-chloroethylsulfonyl)benzene (CID 173357719) is 1-chloro-3-(1-chloroethylsulfonyl)benzene.
What is the SMILES notation for 1-chloro-3-(1-chloroethylsulfonyl)benzene?
The canonical SMILES for 1-chloro-3-(1-chloroethylsulfonyl)benzene is CC(Cl)S(=O)(=O)c1cccc(Cl)c1.
What is the InChIKey of 1-chloro-3-(1-chloroethylsulfonyl)benzene?
The InChIKey is LFFAVOZIQKJMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2O2S/c1-6(9)13(11,12)8-4-2-3-7(10)5-8/h2-6H,1H3.
What are the key properties of 1-chloro-3-(1-chloroethylsulfonyl)benzene?
1-chloro-3-(1-chloroethylsulfonyl)benzene has a molecular weight of 239.12 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(1-chloroethylsulfonyl)benzene is sourced from PubChem (CID 173357719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).