2-chloro-4-(2-chlorophenyl)-3-(trichloromethyl)benzenesulfonyl chloride

C13H6Cl6O2S — CID 54494271

IUPAC2-chloro-4-(2-chlorophenyl)-3-(trichloromethyl)benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc(-c2ccccc2Cl)c(C(Cl)(Cl)Cl)c1Cl
InChIInChI=1S/C13H6Cl6O2S/c14-9-4-2-1-3-7(9)8-5-6-10(22(19,20)21)12(15)11(8)13(16,17)18/h1-6H
InChIKeyXXYLNUIWMHJLAT-UHFFFAOYSA-N
MW438.97 g/mol
LogP6.41
Rot. Bonds2

About 2-chloro-4-(2-chlorophenyl)-3-(trichloromethyl)benzenesulfonyl chloride

2-chloro-4-(2-chlorophenyl)-3-(trichloromethyl)benzenesulfonyl chloride (PubChem CID 54494271) has the molecular formula C13H6Cl6O2S and a molecular weight of 438.97 g/mol. Its IUPAC name is 2-chloro-4-(2-chlorophenyl)-3-(trichloromethyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name2-chloro-4-(2-chlorophenyl)-3-(trichloromethyl)benzenesulfonyl chloride
PubChem CID54494271
Molecular FormulaC13H6Cl6O2S
Molecular Weight438.97 g/mol
Exact Mass435.82
IUPAC Name2-chloro-4-(2-chlorophenyl)-3-(trichloromethyl)benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc(-c2ccccc2Cl)c(C(Cl)(Cl)Cl)c1Cl
InChIInChI=1S/C13H6Cl6O2S/c14-9-4-2-1-3-7(9)8-5-6-10(22(19,20)21)12(15)11(8)13(16,17)18/h1-6H
InChIKeyXXYLNUIWMHJLAT-UHFFFAOYSA-N
XLogP6.41
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.97
LogP ≤ 56.41
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-(2-chlorophenyl)-3-(trichloromethyl)benzenesulfonyl chloride?
The IUPAC name of 2-chloro-4-(2-chlorophenyl)-3-(trichloromethyl)benzenesulfonyl chloride (CID 54494271) is 2-chloro-4-(2-chlorophenyl)-3-(trichloromethyl)benzenesulfonyl chloride.
What is the SMILES notation for 2-chloro-4-(2-chlorophenyl)-3-(trichloromethyl)benzenesulfonyl chloride?
The canonical SMILES for 2-chloro-4-(2-chlorophenyl)-3-(trichloromethyl)benzenesulfonyl chloride is O=S(=O)(Cl)c1ccc(-c2ccccc2Cl)c(C(Cl)(Cl)Cl)c1Cl.
What is the InChIKey of 2-chloro-4-(2-chlorophenyl)-3-(trichloromethyl)benzenesulfonyl chloride?
The InChIKey is XXYLNUIWMHJLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl6O2S/c14-9-4-2-1-3-7(9)8-5-6-10(22(19,20)21)12(15)11(8)13(16,17)18/h1-6H.
What are the key properties of 2-chloro-4-(2-chlorophenyl)-3-(trichloromethyl)benzenesulfonyl chloride?
2-chloro-4-(2-chlorophenyl)-3-(trichloromethyl)benzenesulfonyl chloride has a molecular weight of 438.97 g/mol, XLogP of 6.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2-chlorophenyl)-3-(trichloromethyl)benzenesulfonyl chloride is sourced from PubChem (CID 54494271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).