4-bromo-1-(methylsulfonylmethyl)-2-(trifluoromethyl)benzene

C9H8BrF3O2S — CID 117219409

IUPAC4-bromo-1-(methylsulfonylmethyl)-2-(trifluoromethyl)benzene
SMILESCS(=O)(=O)Cc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C9H8BrF3O2S/c1-16(14,15)5-6-2-3-7(10)4-8(6)9(11,12)13/h2-4H,5H2,1H3
InChIKeyLKRUHDZFAPPVGW-UHFFFAOYSA-N
MW317.13 g/mol
LogP3.01
Rot. Bonds2

About 4-bromo-1-(methylsulfonylmethyl)-2-(trifluoromethyl)benzene

4-bromo-1-(methylsulfonylmethyl)-2-(trifluoromethyl)benzene (PubChem CID 117219409) has the molecular formula C9H8BrF3O2S and a molecular weight of 317.13 g/mol. Its IUPAC name is 4-bromo-1-(methylsulfonylmethyl)-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-bromo-1-(methylsulfonylmethyl)-2-(trifluoromethyl)benzene
PubChem CID117219409
Molecular FormulaC9H8BrF3O2S
Molecular Weight317.13 g/mol
Exact Mass315.94
IUPAC Name4-bromo-1-(methylsulfonylmethyl)-2-(trifluoromethyl)benzene
SMILESCS(=O)(=O)Cc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C9H8BrF3O2S/c1-16(14,15)5-6-2-3-7(10)4-8(6)9(11,12)13/h2-4H,5H2,1H3
InChIKeyLKRUHDZFAPPVGW-UHFFFAOYSA-N
XLogP3.01
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.13
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-2-(methylsulfonylmethyl)phenol
CID 117219435
5-bromo-2-(methylsulfonylmethyl)aniline
CID 58656521
[5-bromo-2-(methylsulfonylmethyl)phenyl]methanamine
CID 130559975
5-bromo-2-(methylsulfonylmethyl)benzonitrile
CID 130559972
[4-bromo-2-(trifluoromethyl)phenyl]methanesulfinate
CID 174373945
3-[4-bromo-2-(trifluoromethyl)phenyl]-2,2-difluoropropanoic acid
CID 162738234
N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 107332749
4-(propan-2-ylsulfonylmethyl)-3-(trifluoromethyl)aniline
CID 81117982
2-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]propanedinitrile
CID 122131471
[4-bromo-2-(trifluoromethyl)phenyl]methyl N-tert-butylcarbamate
CID 156905176
1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-methoxyurea
CID 71967369
5-bromo-1-ethyl-3-(methylsulfonylmethyl)indole
CID 117175523

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(methylsulfonylmethyl)-2-(trifluoromethyl)benzene?
The IUPAC name of 4-bromo-1-(methylsulfonylmethyl)-2-(trifluoromethyl)benzene (CID 117219409) is 4-bromo-1-(methylsulfonylmethyl)-2-(trifluoromethyl)benzene.
What is the SMILES notation for 4-bromo-1-(methylsulfonylmethyl)-2-(trifluoromethyl)benzene?
The canonical SMILES for 4-bromo-1-(methylsulfonylmethyl)-2-(trifluoromethyl)benzene is CS(=O)(=O)Cc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 4-bromo-1-(methylsulfonylmethyl)-2-(trifluoromethyl)benzene?
The InChIKey is LKRUHDZFAPPVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF3O2S/c1-16(14,15)5-6-2-3-7(10)4-8(6)9(11,12)13/h2-4H,5H2,1H3.
What are the key properties of 4-bromo-1-(methylsulfonylmethyl)-2-(trifluoromethyl)benzene?
4-bromo-1-(methylsulfonylmethyl)-2-(trifluoromethyl)benzene has a molecular weight of 317.13 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(methylsulfonylmethyl)-2-(trifluoromethyl)benzene is sourced from PubChem (CID 117219409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).