1-(2-chloroethylsulfonyl)-4-fluorobenzene

C8H8ClFO2S — CID 2736505

IUPAC1-(2-chloroethylsulfonyl)-4-fluorobenzene
SMILESO=S(=O)(CCCl)c1ccc(F)cc1
InChIInChI=1S/C8H8ClFO2S/c9-5-6-13(11,12)8-3-1-7(10)2-4-8/h1-4H,5-6H2
InChIKeyVOJIERKKDNYFCX-UHFFFAOYSA-N
MW222.67 g/mol
LogP1.84
Rot. Bonds3

About 1-(2-chloroethylsulfonyl)-4-fluorobenzene

1-(2-chloroethylsulfonyl)-4-fluorobenzene (PubChem CID 2736505) has the molecular formula C8H8ClFO2S and a molecular weight of 222.67 g/mol. Its IUPAC name is 1-(2-chloroethylsulfonyl)-4-fluorobenzene.

Molecular Properties

Compound Name1-(2-chloroethylsulfonyl)-4-fluorobenzene
PubChem CID2736505
Molecular FormulaC8H8ClFO2S
Molecular Weight222.67 g/mol
Exact Mass221.99
IUPAC Name1-(2-chloroethylsulfonyl)-4-fluorobenzene
SMILESO=S(=O)(CCCl)c1ccc(F)cc1
InChIInChI=1S/C8H8ClFO2S/c9-5-6-13(11,12)8-3-1-7(10)2-4-8/h1-4H,5-6H2
InChIKeyVOJIERKKDNYFCX-UHFFFAOYSA-N
XLogP1.84
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.67
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-(2-chloroethylsulfonyl)-4-fluorobenzene?
The IUPAC name of 1-(2-chloroethylsulfonyl)-4-fluorobenzene (CID 2736505) is 1-(2-chloroethylsulfonyl)-4-fluorobenzene.
What is the SMILES notation for 1-(2-chloroethylsulfonyl)-4-fluorobenzene?
The canonical SMILES for 1-(2-chloroethylsulfonyl)-4-fluorobenzene is O=S(=O)(CCCl)c1ccc(F)cc1.
What is the InChIKey of 1-(2-chloroethylsulfonyl)-4-fluorobenzene?
The InChIKey is VOJIERKKDNYFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClFO2S/c9-5-6-13(11,12)8-3-1-7(10)2-4-8/h1-4H,5-6H2.
What are the key properties of 1-(2-chloroethylsulfonyl)-4-fluorobenzene?
1-(2-chloroethylsulfonyl)-4-fluorobenzene has a molecular weight of 222.67 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethylsulfonyl)-4-fluorobenzene is sourced from PubChem (CID 2736505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).