2-chloroethylsulfonylbenzene

C8H9ClO2S — CID 13646

IUPAC2-chloroethylsulfonylbenzene
SMILESO=S(=O)(CCCl)c1ccccc1
InChIInChI=1S/C8H9ClO2S/c9-6-7-12(10,11)8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyNUJGORANFDSMOL-UHFFFAOYSA-N
MW204.68 g/mol
LogP1.70
Rot. Bonds3

About 2-chloroethylsulfonylbenzene

2-chloroethylsulfonylbenzene (PubChem CID 13646) has the molecular formula C8H9ClO2S and a molecular weight of 204.68 g/mol. Its IUPAC name is 2-chloroethylsulfonylbenzene.

Molecular Properties

Compound Name2-chloroethylsulfonylbenzene
PubChem CID13646
Molecular FormulaC8H9ClO2S
Molecular Weight204.68 g/mol
Exact Mass204.00
IUPAC Name2-chloroethylsulfonylbenzene
SMILESO=S(=O)(CCCl)c1ccccc1
InChIInChI=1S/C8H9ClO2S/c9-6-7-12(10,11)8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyNUJGORANFDSMOL-UHFFFAOYSA-N
XLogP1.70
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.68
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloroethylsulfonylbenzene?
The IUPAC name of 2-chloroethylsulfonylbenzene (CID 13646) is 2-chloroethylsulfonylbenzene.
What is the SMILES notation for 2-chloroethylsulfonylbenzene?
The canonical SMILES for 2-chloroethylsulfonylbenzene is O=S(=O)(CCCl)c1ccccc1.
What is the InChIKey of 2-chloroethylsulfonylbenzene?
The InChIKey is NUJGORANFDSMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO2S/c9-6-7-12(10,11)8-4-2-1-3-5-8/h1-5H,6-7H2.
What are the key properties of 2-chloroethylsulfonylbenzene?
2-chloroethylsulfonylbenzene has a molecular weight of 204.68 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethylsulfonylbenzene is sourced from PubChem (CID 13646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).