1-(bromomethyl)-3-methylsulfonyl-2-(trifluoromethyl)benzene

C9H8BrF3O2S — CID 89341934

IUPAC1-(bromomethyl)-3-methylsulfonyl-2-(trifluoromethyl)benzene
SMILESCS(=O)(=O)c1cccc(CBr)c1C(F)(F)F
InChIInChI=1S/C9H8BrF3O2S/c1-16(14,15)7-4-2-3-6(5-10)8(7)9(11,12)13/h2-4H,5H2,1H3
InChIKeyREUKJWYJNTXJNH-UHFFFAOYSA-N
MW317.13 g/mol
LogP3.00
Rot. Bonds2

About 1-(bromomethyl)-3-methylsulfonyl-2-(trifluoromethyl)benzene

1-(bromomethyl)-3-methylsulfonyl-2-(trifluoromethyl)benzene (PubChem CID 89341934) has the molecular formula C9H8BrF3O2S and a molecular weight of 317.13 g/mol. Its IUPAC name is 1-(bromomethyl)-3-methylsulfonyl-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(bromomethyl)-3-methylsulfonyl-2-(trifluoromethyl)benzene
PubChem CID89341934
Molecular FormulaC9H8BrF3O2S
Molecular Weight317.13 g/mol
Exact Mass315.94
IUPAC Name1-(bromomethyl)-3-methylsulfonyl-2-(trifluoromethyl)benzene
SMILESCS(=O)(=O)c1cccc(CBr)c1C(F)(F)F
InChIInChI=1S/C9H8BrF3O2S/c1-16(14,15)7-4-2-3-6(5-10)8(7)9(11,12)13/h2-4H,5H2,1H3
InChIKeyREUKJWYJNTXJNH-UHFFFAOYSA-N
XLogP3.00
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 ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3-methylsulfonyl-2-(trifluoromethyl)benzene?
The IUPAC name of 1-(bromomethyl)-3-methylsulfonyl-2-(trifluoromethyl)benzene (CID 89341934) is 1-(bromomethyl)-3-methylsulfonyl-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(bromomethyl)-3-methylsulfonyl-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-(bromomethyl)-3-methylsulfonyl-2-(trifluoromethyl)benzene is CS(=O)(=O)c1cccc(CBr)c1C(F)(F)F.
What is the InChIKey of 1-(bromomethyl)-3-methylsulfonyl-2-(trifluoromethyl)benzene?
The InChIKey is REUKJWYJNTXJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF3O2S/c1-16(14,15)7-4-2-3-6(5-10)8(7)9(11,12)13/h2-4H,5H2,1H3.
What are the key properties of 1-(bromomethyl)-3-methylsulfonyl-2-(trifluoromethyl)benzene?
1-(bromomethyl)-3-methylsulfonyl-2-(trifluoromethyl)benzene has a molecular weight of 317.13 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3-methylsulfonyl-2-(trifluoromethyl)benzene is sourced from PubChem (CID 89341934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).