4-(2-chloroethyl)benzenesulfonyl chloride

C8H8Cl2O2S — CID 4914675

IUPAC4-(2-chloroethyl)benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc(CCCl)cc1
InChIInChI=1S/C8H8Cl2O2S/c9-6-5-7-1-3-8(4-2-7)13(10,11)12/h1-4H,5-6H2
InChIKeyZYIVPEJFZXDHRR-UHFFFAOYSA-N
MW239.12 g/mol
LogP2.40
Rot. Bonds3

About 4-(2-chloroethyl)benzenesulfonyl chloride

4-(2-chloroethyl)benzenesulfonyl chloride (PubChem CID 4914675) has the molecular formula C8H8Cl2O2S and a molecular weight of 239.12 g/mol. Its IUPAC name is 4-(2-chloroethyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name4-(2-chloroethyl)benzenesulfonyl chloride
PubChem CID4914675
Molecular FormulaC8H8Cl2O2S
Molecular Weight239.12 g/mol
Exact Mass237.96
IUPAC Name4-(2-chloroethyl)benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc(CCCl)cc1
InChIInChI=1S/C8H8Cl2O2S/c9-6-5-7-1-3-8(4-2-7)13(10,11)12/h1-4H,5-6H2
InChIKeyZYIVPEJFZXDHRR-UHFFFAOYSA-N
XLogP2.40
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.12
LogP ≤ 52.40
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 4-(2-chloroethyl)benzenesulfonyl chloride?
The IUPAC name of 4-(2-chloroethyl)benzenesulfonyl chloride (CID 4914675) is 4-(2-chloroethyl)benzenesulfonyl chloride.
What is the SMILES notation for 4-(2-chloroethyl)benzenesulfonyl chloride?
The canonical SMILES for 4-(2-chloroethyl)benzenesulfonyl chloride is O=S(=O)(Cl)c1ccc(CCCl)cc1.
What is the InChIKey of 4-(2-chloroethyl)benzenesulfonyl chloride?
The InChIKey is ZYIVPEJFZXDHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2O2S/c9-6-5-7-1-3-8(4-2-7)13(10,11)12/h1-4H,5-6H2.
What are the key properties of 4-(2-chloroethyl)benzenesulfonyl chloride?
4-(2-chloroethyl)benzenesulfonyl chloride has a molecular weight of 239.12 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)benzenesulfonyl chloride is sourced from PubChem (CID 4914675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).