1-(chloromethyl)-2-(trifluoromethylsulfonylmethyl)benzene

C9H8ClF3O2S — CID 68532899

IUPAC1-(chloromethyl)-2-(trifluoromethylsulfonylmethyl)benzene
SMILESO=S(=O)(Cc1ccccc1CCl)C(F)(F)F
InChIInChI=1S/C9H8ClF3O2S/c10-5-7-3-1-2-4-8(7)6-16(14,15)9(11,12)13/h1-4H,5-6H2
InChIKeySTMVQUMHPRVGOK-UHFFFAOYSA-N
MW272.68 g/mol
LogP2.86
Rot. Bonds3

About 1-(chloromethyl)-2-(trifluoromethylsulfonylmethyl)benzene

1-(chloromethyl)-2-(trifluoromethylsulfonylmethyl)benzene (PubChem CID 68532899) has the molecular formula C9H8ClF3O2S and a molecular weight of 272.68 g/mol. Its IUPAC name is 1-(chloromethyl)-2-(trifluoromethylsulfonylmethyl)benzene.

Molecular Properties

Compound Name1-(chloromethyl)-2-(trifluoromethylsulfonylmethyl)benzene
PubChem CID68532899
Molecular FormulaC9H8ClF3O2S
Molecular Weight272.68 g/mol
Exact Mass271.99
IUPAC Name1-(chloromethyl)-2-(trifluoromethylsulfonylmethyl)benzene
SMILESO=S(=O)(Cc1ccccc1CCl)C(F)(F)F
InChIInChI=1S/C9H8ClF3O2S/c10-5-7-3-1-2-4-8(7)6-16(14,15)9(11,12)13/h1-4H,5-6H2
InChIKeySTMVQUMHPRVGOK-UHFFFAOYSA-N
XLogP2.86
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.68
LogP ≤ 52.86
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-(chloromethyl)-2-(trifluoromethylsulfonylmethyl)benzene?
The IUPAC name of 1-(chloromethyl)-2-(trifluoromethylsulfonylmethyl)benzene (CID 68532899) is 1-(chloromethyl)-2-(trifluoromethylsulfonylmethyl)benzene.
What is the SMILES notation for 1-(chloromethyl)-2-(trifluoromethylsulfonylmethyl)benzene?
The canonical SMILES for 1-(chloromethyl)-2-(trifluoromethylsulfonylmethyl)benzene is O=S(=O)(Cc1ccccc1CCl)C(F)(F)F.
What is the InChIKey of 1-(chloromethyl)-2-(trifluoromethylsulfonylmethyl)benzene?
The InChIKey is STMVQUMHPRVGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF3O2S/c10-5-7-3-1-2-4-8(7)6-16(14,15)9(11,12)13/h1-4H,5-6H2.
What are the key properties of 1-(chloromethyl)-2-(trifluoromethylsulfonylmethyl)benzene?
1-(chloromethyl)-2-(trifluoromethylsulfonylmethyl)benzene has a molecular weight of 272.68 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-2-(trifluoromethylsulfonylmethyl)benzene is sourced from PubChem (CID 68532899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).