4-(chloromethyl)benzenesulfonyl chloride

C7H6Cl2O2S — CID 22501399

IUPAC4-(chloromethyl)benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc(CCl)cc1
InChIInChI=1S/C7H6Cl2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5H2
InChIKeyJXVJGPMIPPKYAS-UHFFFAOYSA-N
MW225.10 g/mol
LogP2.35
Rot. Bonds2

About 4-(chloromethyl)benzenesulfonyl chloride

4-(chloromethyl)benzenesulfonyl chloride (PubChem CID 22501399) has the molecular formula C7H6Cl2O2S and a molecular weight of 225.10 g/mol. Its IUPAC name is 4-(chloromethyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name4-(chloromethyl)benzenesulfonyl chloride
PubChem CID22501399
Molecular FormulaC7H6Cl2O2S
Molecular Weight225.10 g/mol
Exact Mass223.95
IUPAC Name4-(chloromethyl)benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc(CCl)cc1
InChIInChI=1S/C7H6Cl2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5H2
InChIKeyJXVJGPMIPPKYAS-UHFFFAOYSA-N
XLogP2.35
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.10
LogP ≤ 52.35
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-(chloromethyl)benzenesulfonyl chloride?
The IUPAC name of 4-(chloromethyl)benzenesulfonyl chloride (CID 22501399) is 4-(chloromethyl)benzenesulfonyl chloride.
What is the SMILES notation for 4-(chloromethyl)benzenesulfonyl chloride?
The canonical SMILES for 4-(chloromethyl)benzenesulfonyl chloride is O=S(=O)(Cl)c1ccc(CCl)cc1.
What is the InChIKey of 4-(chloromethyl)benzenesulfonyl chloride?
The InChIKey is JXVJGPMIPPKYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Cl2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5H2.
What are the key properties of 4-(chloromethyl)benzenesulfonyl chloride?
4-(chloromethyl)benzenesulfonyl chloride has a molecular weight of 225.10 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)benzenesulfonyl chloride is sourced from PubChem (CID 22501399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).