1-bromo-2-(trichloromethylsulfonyl)benzene

C7H4BrCl3O2S — CID 20582616

IUPAC1-bromo-2-(trichloromethylsulfonyl)benzene
SMILESO=S(=O)(c1ccccc1Br)C(Cl)(Cl)Cl
InChIInChI=1S/C7H4BrCl3O2S/c8-5-3-1-2-4-6(5)14(12,13)7(9,10)11/h1-4H
InChIKeyUQMCJBIBBSCEHZ-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.55
Rot. Bonds1

About 1-bromo-2-(trichloromethylsulfonyl)benzene

1-bromo-2-(trichloromethylsulfonyl)benzene (PubChem CID 20582616) has the molecular formula C7H4BrCl3O2S and a molecular weight of 338.44 g/mol. Its IUPAC name is 1-bromo-2-(trichloromethylsulfonyl)benzene.

Molecular Properties

Compound Name1-bromo-2-(trichloromethylsulfonyl)benzene
PubChem CID20582616
Molecular FormulaC7H4BrCl3O2S
Molecular Weight338.44 g/mol
Exact Mass335.82
IUPAC Name1-bromo-2-(trichloromethylsulfonyl)benzene
SMILESO=S(=O)(c1ccccc1Br)C(Cl)(Cl)Cl
InChIInChI=1S/C7H4BrCl3O2S/c8-5-3-1-2-4-6(5)14(12,13)7(9,10)11/h1-4H
InChIKeyUQMCJBIBBSCEHZ-UHFFFAOYSA-N
XLogP3.55
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.55
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

2-bromobenzenesulfonyl chloride;ethane
CID 145241155
1-(trichloromethylsulfonyl)naphthalene
CID 139626793
2-bromobenzenesulfonate
CID 23001018
2-bromobenzenesulfonamide;hydrochloride
CID 172836390
1-bromo-2-(chloromethylsulfonyl)benzene
CID 13279454
1-(amino-methylidene-oxo-λ6-sulfanyl)-2-bromobenzene
CID 91226081
2-bromo-N-methylbenzenesulfonamide
CID 850141
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CID 125424894
2-bromo-N-(2-cyclopropylpropan-2-yl)benzenesulfonamide
CID 103697721
2-bromo-N-(2,6-dibromophenyl)benzenesulfonamide
CID 107602704
1-bromo-2-propylsulfonylbenzene
CID 54596100
2-bromo-N-(3,3-dimethylbutan-2-yl)benzenesulfonamide
CID 25043542

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(trichloromethylsulfonyl)benzene?
The IUPAC name of 1-bromo-2-(trichloromethylsulfonyl)benzene (CID 20582616) is 1-bromo-2-(trichloromethylsulfonyl)benzene.
What is the SMILES notation for 1-bromo-2-(trichloromethylsulfonyl)benzene?
The canonical SMILES for 1-bromo-2-(trichloromethylsulfonyl)benzene is O=S(=O)(c1ccccc1Br)C(Cl)(Cl)Cl.
What is the InChIKey of 1-bromo-2-(trichloromethylsulfonyl)benzene?
The InChIKey is UQMCJBIBBSCEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrCl3O2S/c8-5-3-1-2-4-6(5)14(12,13)7(9,10)11/h1-4H.
What are the key properties of 1-bromo-2-(trichloromethylsulfonyl)benzene?
1-bromo-2-(trichloromethylsulfonyl)benzene has a molecular weight of 338.44 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(trichloromethylsulfonyl)benzene is sourced from PubChem (CID 20582616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).