1-(bromomethyl)-4-(trifluoromethylsulfonyl)benzene

C8H6BrF3O2S — CID 15323598

IUPAC1-(bromomethyl)-4-(trifluoromethylsulfonyl)benzene
SMILESO=S(=O)(c1ccc(CBr)cc1)C(F)(F)F
InChIInChI=1S/C8H6BrF3O2S/c9-5-6-1-3-7(4-2-6)15(13,14)8(10,11)12/h1-4H,5H2
InChIKeyHOUVBAVXMFCMRJ-UHFFFAOYSA-N
MW303.10 g/mol
LogP2.88
Rot. Bonds2

About 1-(bromomethyl)-4-(trifluoromethylsulfonyl)benzene

1-(bromomethyl)-4-(trifluoromethylsulfonyl)benzene (PubChem CID 15323598) has the molecular formula C8H6BrF3O2S and a molecular weight of 303.10 g/mol. Its IUPAC name is 1-(bromomethyl)-4-(trifluoromethylsulfonyl)benzene.

Molecular Properties

Compound Name1-(bromomethyl)-4-(trifluoromethylsulfonyl)benzene
PubChem CID15323598
Molecular FormulaC8H6BrF3O2S
Molecular Weight303.10 g/mol
Exact Mass301.92
IUPAC Name1-(bromomethyl)-4-(trifluoromethylsulfonyl)benzene
SMILESO=S(=O)(c1ccc(CBr)cc1)C(F)(F)F
InChIInChI=1S/C8H6BrF3O2S/c9-5-6-1-3-7(4-2-6)15(13,14)8(10,11)12/h1-4H,5H2
InChIKeyHOUVBAVXMFCMRJ-UHFFFAOYSA-N
XLogP2.88
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.10
LogP ≤ 52.88
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)-4-(trifluoromethylsulfonyl)benzene?
The IUPAC name of 1-(bromomethyl)-4-(trifluoromethylsulfonyl)benzene (CID 15323598) is 1-(bromomethyl)-4-(trifluoromethylsulfonyl)benzene.
What is the SMILES notation for 1-(bromomethyl)-4-(trifluoromethylsulfonyl)benzene?
The canonical SMILES for 1-(bromomethyl)-4-(trifluoromethylsulfonyl)benzene is O=S(=O)(c1ccc(CBr)cc1)C(F)(F)F.
What is the InChIKey of 1-(bromomethyl)-4-(trifluoromethylsulfonyl)benzene?
The InChIKey is HOUVBAVXMFCMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF3O2S/c9-5-6-1-3-7(4-2-6)15(13,14)8(10,11)12/h1-4H,5H2.
What are the key properties of 1-(bromomethyl)-4-(trifluoromethylsulfonyl)benzene?
1-(bromomethyl)-4-(trifluoromethylsulfonyl)benzene has a molecular weight of 303.10 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-(trifluoromethylsulfonyl)benzene is sourced from PubChem (CID 15323598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).