2-chloro-4-(chloromethyl)benzenesulfonyl chloride

C7H5Cl3O2S — CID 83272033

IUPAC2-chloro-4-(chloromethyl)benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc(CCl)cc1Cl
InChIInChI=1S/C7H5Cl3O2S/c8-4-5-1-2-7(6(9)3-5)13(10,11)12/h1-3H,4H2
InChIKeyYITMCIZMGIVKNO-UHFFFAOYSA-N
MW259.54 g/mol
LogP3.01
Rot. Bonds2

About 2-chloro-4-(chloromethyl)benzenesulfonyl chloride

2-chloro-4-(chloromethyl)benzenesulfonyl chloride (PubChem CID 83272033) has the molecular formula C7H5Cl3O2S and a molecular weight of 259.54 g/mol. Its IUPAC name is 2-chloro-4-(chloromethyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name2-chloro-4-(chloromethyl)benzenesulfonyl chloride
PubChem CID83272033
Molecular FormulaC7H5Cl3O2S
Molecular Weight259.54 g/mol
Exact Mass257.91
IUPAC Name2-chloro-4-(chloromethyl)benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc(CCl)cc1Cl
InChIInChI=1S/C7H5Cl3O2S/c8-4-5-1-2-7(6(9)3-5)13(10,11)12/h1-3H,4H2
InChIKeyYITMCIZMGIVKNO-UHFFFAOYSA-N
XLogP3.01
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.54
LogP ≤ 53.01
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-chloro-4-(chloromethyl)benzenesulfonyl chloride?
The IUPAC name of 2-chloro-4-(chloromethyl)benzenesulfonyl chloride (CID 83272033) is 2-chloro-4-(chloromethyl)benzenesulfonyl chloride.
What is the SMILES notation for 2-chloro-4-(chloromethyl)benzenesulfonyl chloride?
The canonical SMILES for 2-chloro-4-(chloromethyl)benzenesulfonyl chloride is O=S(=O)(Cl)c1ccc(CCl)cc1Cl.
What is the InChIKey of 2-chloro-4-(chloromethyl)benzenesulfonyl chloride?
The InChIKey is YITMCIZMGIVKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Cl3O2S/c8-4-5-1-2-7(6(9)3-5)13(10,11)12/h1-3H,4H2.
What are the key properties of 2-chloro-4-(chloromethyl)benzenesulfonyl chloride?
2-chloro-4-(chloromethyl)benzenesulfonyl chloride has a molecular weight of 259.54 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(chloromethyl)benzenesulfonyl chloride is sourced from PubChem (CID 83272033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).