1-chloro-4-(dichloromethylsulfonyl)benzene

C7H5Cl3O2S — CID 759446

IUPAC1-chloro-4-(dichloromethylsulfonyl)benzene
SMILESO=S(=O)(c1ccc(Cl)cc1)C(Cl)Cl
InChIInChI=1S/C7H5Cl3O2S/c8-5-1-3-6(4-2-5)13(11,12)7(9)10/h1-4,7H
InChIKeyDPMGHIZQJJURTF-UHFFFAOYSA-N
MW259.54 g/mol
LogP2.87
Rot. Bonds2

About 1-chloro-4-(dichloromethylsulfonyl)benzene

1-chloro-4-(dichloromethylsulfonyl)benzene (PubChem CID 759446) has the molecular formula C7H5Cl3O2S and a molecular weight of 259.54 g/mol. Its IUPAC name is 1-chloro-4-(dichloromethylsulfonyl)benzene.

Molecular Properties

Compound Name1-chloro-4-(dichloromethylsulfonyl)benzene
PubChem CID759446
Molecular FormulaC7H5Cl3O2S
Molecular Weight259.54 g/mol
Exact Mass257.91
IUPAC Name1-chloro-4-(dichloromethylsulfonyl)benzene
SMILESO=S(=O)(c1ccc(Cl)cc1)C(Cl)Cl
InChIInChI=1S/C7H5Cl3O2S/c8-5-1-3-6(4-2-5)13(11,12)7(9)10/h1-4,7H
InChIKeyDPMGHIZQJJURTF-UHFFFAOYSA-N
XLogP2.87
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 ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[bis(benzenesulfonyl)methylsulfonyl]-4-chlorobenzene
CID 18790965
2-amino-2-(4-chlorophenyl)sulfonylethanol
CID 117037336
[(4-chlorophenyl)sulfonyl-hydroxymethyl]phosphonic acid
CID 67640023
1-chloro-4-(dichloromethylsulfonyl)-2-iodobenzene
CID 71395243
bis(4-chlorobenzenesulfonate);mercury(2+)
CID 22604664
2-(4-chlorophenyl)sulfonyl-3-methylbutanoic acid
CID 15130541
cadmium;4-chlorobenzenesulfonic acid
CID 54603804
3-(4-chlorophenyl)sulfonyl-4,4,4-trifluorobutan-1-amine
CID 64697153
(2R)-2-(4-chlorophenyl)sulfonyl-2-phenylethanamine
CID 9161767
1-(4-chlorophenyl)sulfonylazepine
CID 15005525
benzene;4-chlorobenzenesulfonic acid
CID 159988924
potassium (4-chlorophenyl)-oxido-oxo-sulfanylidene-λ6-sulfane
CID 42618709

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(dichloromethylsulfonyl)benzene?
The IUPAC name of 1-chloro-4-(dichloromethylsulfonyl)benzene (CID 759446) is 1-chloro-4-(dichloromethylsulfonyl)benzene.
What is the SMILES notation for 1-chloro-4-(dichloromethylsulfonyl)benzene?
The canonical SMILES for 1-chloro-4-(dichloromethylsulfonyl)benzene is O=S(=O)(c1ccc(Cl)cc1)C(Cl)Cl.
What is the InChIKey of 1-chloro-4-(dichloromethylsulfonyl)benzene?
The InChIKey is DPMGHIZQJJURTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Cl3O2S/c8-5-1-3-6(4-2-5)13(11,12)7(9)10/h1-4,7H.
What are the key properties of 1-chloro-4-(dichloromethylsulfonyl)benzene?
1-chloro-4-(dichloromethylsulfonyl)benzene has a molecular weight of 259.54 g/mol, XLogP of 2.87, 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)benzene is sourced from PubChem (CID 759446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).