1-bromo-2-(bromomethyl)-3-methyl-4-(trifluoromethylsulfonyl)benzene

C9H7Br2F3O2S — CID 67351707

IUPAC1-bromo-2-(bromomethyl)-3-methyl-4-(trifluoromethylsulfonyl)benzene
SMILESCc1c(S(=O)(=O)C(F)(F)F)ccc(Br)c1CBr
InChIInChI=1S/C9H7Br2F3O2S/c1-5-6(4-10)7(11)2-3-8(5)17(15,16)9(12,13)14/h2-3H,4H2,1H3
InChIKeyKXIAARDEOKWCJQ-UHFFFAOYSA-N
MW396.02 g/mol
LogP3.95
Rot. Bonds2

About 1-bromo-2-(bromomethyl)-3-methyl-4-(trifluoromethylsulfonyl)benzene

1-bromo-2-(bromomethyl)-3-methyl-4-(trifluoromethylsulfonyl)benzene (PubChem CID 67351707) has the molecular formula C9H7Br2F3O2S and a molecular weight of 396.02 g/mol. Its IUPAC name is 1-bromo-2-(bromomethyl)-3-methyl-4-(trifluoromethylsulfonyl)benzene.

Molecular Properties

Compound Name1-bromo-2-(bromomethyl)-3-methyl-4-(trifluoromethylsulfonyl)benzene
PubChem CID67351707
Molecular FormulaC9H7Br2F3O2S
Molecular Weight396.02 g/mol
Exact Mass393.85
IUPAC Name1-bromo-2-(bromomethyl)-3-methyl-4-(trifluoromethylsulfonyl)benzene
SMILESCc1c(S(=O)(=O)C(F)(F)F)ccc(Br)c1CBr
InChIInChI=1S/C9H7Br2F3O2S/c1-5-6(4-10)7(11)2-3-8(5)17(15,16)9(12,13)14/h2-3H,4H2,1H3
InChIKeyKXIAARDEOKWCJQ-UHFFFAOYSA-N
XLogP3.95
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.02
LogP ≤ 53.95
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

4-Bromo-2,3-dimethylbenzene-1-sulfonamide
CID 21938548
4-Bromo-2,3-dimethylbenzene-1-sulfonyl chloride
CID 22889238
2,3-Dimethyl-4-methylsulfonylbromobenzene
CID 18757252
2-Bromomethyl-3-methyl-4-methylsulfonyl-1-bromo benzene
CID 67351545
3-Bromomethyl-2-methyl-4-methylsulfonyl-1-bromobenzene
CID 129881089
2-Bromo-1-(bromomethylsulfonyl)-3-(trifluoromethyl)benzene
CID 21525482
4-Bromo-1-(methylsulfonyl)-2-(trifluoromethyl)benzene
CID 22315222
1-Bromo-4-methanesulfonyl-2-(trifluoromethyl)benzene
CID 53415905
6-Bromo-3-(trifluoromethylsulfonyl)toluene
CID 59594178
4-Bromo-1-(ethylsulfonyl)-2-(trifluoromethyl)benzene
CID 68950753
1-(Bromomethyl)-3-methylsulfonyl-2-(trifluoromethyl)benzene
CID 89341934
1-Bromo-2-(difluoromethyl)-4-(ethylsulfonyl)benzene
CID 90217654

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(bromomethyl)-3-methyl-4-(trifluoromethylsulfonyl)benzene?
The IUPAC name of 1-bromo-2-(bromomethyl)-3-methyl-4-(trifluoromethylsulfonyl)benzene (CID 67351707) is 1-bromo-2-(bromomethyl)-3-methyl-4-(trifluoromethylsulfonyl)benzene.
What is the SMILES notation for 1-bromo-2-(bromomethyl)-3-methyl-4-(trifluoromethylsulfonyl)benzene?
The canonical SMILES for 1-bromo-2-(bromomethyl)-3-methyl-4-(trifluoromethylsulfonyl)benzene is Cc1c(S(=O)(=O)C(F)(F)F)ccc(Br)c1CBr.
What is the InChIKey of 1-bromo-2-(bromomethyl)-3-methyl-4-(trifluoromethylsulfonyl)benzene?
The InChIKey is KXIAARDEOKWCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Br2F3O2S/c1-5-6(4-10)7(11)2-3-8(5)17(15,16)9(12,13)14/h2-3H,4H2,1H3.
What are the key properties of 1-bromo-2-(bromomethyl)-3-methyl-4-(trifluoromethylsulfonyl)benzene?
1-bromo-2-(bromomethyl)-3-methyl-4-(trifluoromethylsulfonyl)benzene has a molecular weight of 396.02 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(bromomethyl)-3-methyl-4-(trifluoromethylsulfonyl)benzene is sourced from PubChem (CID 67351707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).