1-chloro-4-(dichloromethylsulfonyl)-2-iodobenzene

C7H4Cl3IO2S — CID 71395243

IUPAC1-chloro-4-(dichloromethylsulfonyl)-2-iodobenzene
SMILESO=S(=O)(c1ccc(Cl)c(I)c1)C(Cl)Cl
InChIInChI=1S/C7H4Cl3IO2S/c8-5-2-1-4(3-6(5)11)14(12,13)7(9)10/h1-3,7H
InChIKeyUBZGCXBPBSJEJR-UHFFFAOYSA-N
MW385.44 g/mol
LogP3.48
Rot. Bonds2

About 1-chloro-4-(dichloromethylsulfonyl)-2-iodobenzene

1-chloro-4-(dichloromethylsulfonyl)-2-iodobenzene (PubChem CID 71395243) has the molecular formula C7H4Cl3IO2S and a molecular weight of 385.44 g/mol. Its IUPAC name is 1-chloro-4-(dichloromethylsulfonyl)-2-iodobenzene.

Molecular Properties

Compound Name1-chloro-4-(dichloromethylsulfonyl)-2-iodobenzene
PubChem CID71395243
Molecular FormulaC7H4Cl3IO2S
Molecular Weight385.44 g/mol
Exact Mass383.80
IUPAC Name1-chloro-4-(dichloromethylsulfonyl)-2-iodobenzene
SMILESO=S(=O)(c1ccc(Cl)c(I)c1)C(Cl)Cl
InChIInChI=1S/C7H4Cl3IO2S/c8-5-2-1-4(3-6(5)11)14(12,13)7(9)10/h1-3,7H
InChIKeyUBZGCXBPBSJEJR-UHFFFAOYSA-N
XLogP3.48
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(dichloromethylsulfonyl)-2-iodobenzene?
The IUPAC name of 1-chloro-4-(dichloromethylsulfonyl)-2-iodobenzene (CID 71395243) is 1-chloro-4-(dichloromethylsulfonyl)-2-iodobenzene.
What is the SMILES notation for 1-chloro-4-(dichloromethylsulfonyl)-2-iodobenzene?
The canonical SMILES for 1-chloro-4-(dichloromethylsulfonyl)-2-iodobenzene is O=S(=O)(c1ccc(Cl)c(I)c1)C(Cl)Cl.
What is the InChIKey of 1-chloro-4-(dichloromethylsulfonyl)-2-iodobenzene?
The InChIKey is UBZGCXBPBSJEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Cl3IO2S/c8-5-2-1-4(3-6(5)11)14(12,13)7(9)10/h1-3,7H.
What are the key properties of 1-chloro-4-(dichloromethylsulfonyl)-2-iodobenzene?
1-chloro-4-(dichloromethylsulfonyl)-2-iodobenzene has a molecular weight of 385.44 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(dichloromethylsulfonyl)-2-iodobenzene is sourced from PubChem (CID 71395243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).