1-methyl-4-(tribromomethylsulfonyl)benzene

C8H7Br3O2S — CID 562875

IUPAC1-methyl-4-(tribromomethylsulfonyl)benzene
SMILESCc1ccc(S(=O)(=O)C(Br)(Br)Br)cc1
InChIInChI=1S/C8H7Br3O2S/c1-6-2-4-7(5-3-6)14(12,13)8(9,10)11/h2-5H,1H3
InChIKeyBKQMUOMASUGVJY-UHFFFAOYSA-N
MW406.92 g/mol
LogP3.56
Rot. Bonds1

About 1-methyl-4-(tribromomethylsulfonyl)benzene

1-methyl-4-(tribromomethylsulfonyl)benzene (PubChem CID 562875) has the molecular formula C8H7Br3O2S and a molecular weight of 406.92 g/mol. Its IUPAC name is 1-methyl-4-(tribromomethylsulfonyl)benzene.

Molecular Properties

Compound Name1-methyl-4-(tribromomethylsulfonyl)benzene
PubChem CID562875
Molecular FormulaC8H7Br3O2S
Molecular Weight406.92 g/mol
Exact Mass403.77
IUPAC Name1-methyl-4-(tribromomethylsulfonyl)benzene
SMILESCc1ccc(S(=O)(=O)C(Br)(Br)Br)cc1
InChIInChI=1S/C8H7Br3O2S/c1-6-2-4-7(5-3-6)14(12,13)8(9,10)11/h2-5H,1H3
InChIKeyBKQMUOMASUGVJY-UHFFFAOYSA-N
XLogP3.56
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.92
LogP ≤ 53.56
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-(1,1-diiodoethylsulfonyl)-4-methylbenzene
CID 54291723
1-methyl-4-(1,1,2,2,2-pentafluoroethylsulfonyl)benzene
CID 53429734
benzene;tribromomethylsulfonylbenzene
CID 70302042
1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylbenzene
CID 14008088
1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 2252474
2-bromo-2-iodo-2-(4-methylphenyl)sulfonyl-1-phenylethanone
CID 86259619
4-methyl-N-oxidobenzenesulfonamide
CID 141387140
2-methyl-2-(4-methylphenyl)sulfonyl-1-phenylpropan-1-one
CID 13445258
imino-bis(4-methylphenyl)-oxo-λ6-sulfane
CID 54310635
(4-methylphenyl)sulfonyloxidanium
CID 5175018
1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 158182934
methanamine;bis(1-methyl-4-(4-methylphenyl)sulfonylbenzene)
CID 23341933

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(tribromomethylsulfonyl)benzene?
The IUPAC name of 1-methyl-4-(tribromomethylsulfonyl)benzene (CID 562875) is 1-methyl-4-(tribromomethylsulfonyl)benzene.
What is the SMILES notation for 1-methyl-4-(tribromomethylsulfonyl)benzene?
The canonical SMILES for 1-methyl-4-(tribromomethylsulfonyl)benzene is Cc1ccc(S(=O)(=O)C(Br)(Br)Br)cc1.
What is the InChIKey of 1-methyl-4-(tribromomethylsulfonyl)benzene?
The InChIKey is BKQMUOMASUGVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Br3O2S/c1-6-2-4-7(5-3-6)14(12,13)8(9,10)11/h2-5H,1H3.
What are the key properties of 1-methyl-4-(tribromomethylsulfonyl)benzene?
1-methyl-4-(tribromomethylsulfonyl)benzene has a molecular weight of 406.92 g/mol, XLogP of 3.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(tribromomethylsulfonyl)benzene is sourced from PubChem (CID 562875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).