4-bromo-3-methylbenzenesulfonyl bromide

C7H6Br2O2S — CID 130493717

IUPAC4-bromo-3-methylbenzenesulfonyl bromide
SMILESCc1cc(S(=O)(=O)Br)ccc1Br
InChIInChI=1S/C7H6Br2O2S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,1H3
InChIKeyVQLZXQWTOSDHFP-UHFFFAOYSA-N
MW314.00 g/mol
LogP2.84
Rot. Bonds1

About 4-bromo-3-methylbenzenesulfonyl bromide

4-bromo-3-methylbenzenesulfonyl bromide (PubChem CID 130493717) has the molecular formula C7H6Br2O2S and a molecular weight of 314.00 g/mol. Its IUPAC name is 4-bromo-3-methylbenzenesulfonyl bromide.

Molecular Properties

Compound Name4-bromo-3-methylbenzenesulfonyl bromide
PubChem CID130493717
Molecular FormulaC7H6Br2O2S
Molecular Weight314.00 g/mol
Exact Mass311.85
IUPAC Name4-bromo-3-methylbenzenesulfonyl bromide
SMILESCc1cc(S(=O)(=O)Br)ccc1Br
InChIInChI=1S/C7H6Br2O2S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,1H3
InChIKeyVQLZXQWTOSDHFP-UHFFFAOYSA-N
XLogP2.84
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.00
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromo-3-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 166178395
1-(4-bromo-3-methylphenyl)sulfonylpyrrolidine
CID 4885054
4-bromo-3-methyl-N-propylbenzenesulfonamide
CID 2439945
4-bromo-N-(2,4-dibromophenyl)-3-methylbenzenesulfonamide
CID 60640730
4-bromo-3-methyl-N-[2-methyl-3-(methylamino)propyl]benzenesulfonamide
CID 113282590
N-(2-amino-2-methylpropyl)-4-bromo-3-methylbenzenesulfonamide
CID 115303618
4-bromo-N-(3,5-difluorophenyl)-3-methylbenzenesulfonamide
CID 35940070
4-bromo-3-methyl-N-(2,4,6-trichlorophenyl)benzenesulfonamide
CID 60650327
4-bromo-3-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 7938230
4-bromo-N,N-dibutyl-3-methylbenzenesulfonamide
CID 60707695
4-bromo-N-cyclohexyl-N,3-dimethylbenzenesulfonamide
CID 42997513
4-bromo-3-methyl-N-[3-(methylamino)propyl]benzenesulfonamide
CID 43606030

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methylbenzenesulfonyl bromide?
The IUPAC name of 4-bromo-3-methylbenzenesulfonyl bromide (CID 130493717) is 4-bromo-3-methylbenzenesulfonyl bromide.
What is the SMILES notation for 4-bromo-3-methylbenzenesulfonyl bromide?
The canonical SMILES for 4-bromo-3-methylbenzenesulfonyl bromide is Cc1cc(S(=O)(=O)Br)ccc1Br.
What is the InChIKey of 4-bromo-3-methylbenzenesulfonyl bromide?
The InChIKey is VQLZXQWTOSDHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Br2O2S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,1H3.
What are the key properties of 4-bromo-3-methylbenzenesulfonyl bromide?
4-bromo-3-methylbenzenesulfonyl bromide has a molecular weight of 314.00 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methylbenzenesulfonyl bromide is sourced from PubChem (CID 130493717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).