4-(bromomethylsulfonyl)-1-chloro-2-(trifluoromethyl)benzene

C8H5BrClF3O2S — CID 89423281

IUPAC4-(bromomethylsulfonyl)-1-chloro-2-(trifluoromethyl)benzene
SMILESO=S(=O)(CBr)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C8H5BrClF3O2S/c9-4-16(14,15)5-1-2-7(10)6(3-5)8(11,12)13/h1-3H,4H2
InChIKeySBXPVBTXOVUJNN-UHFFFAOYSA-N
MW337.54 g/mol
LogP3.48
Rot. Bonds2

About 4-(bromomethylsulfonyl)-1-chloro-2-(trifluoromethyl)benzene

4-(bromomethylsulfonyl)-1-chloro-2-(trifluoromethyl)benzene (PubChem CID 89423281) has the molecular formula C8H5BrClF3O2S and a molecular weight of 337.54 g/mol. Its IUPAC name is 4-(bromomethylsulfonyl)-1-chloro-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-(bromomethylsulfonyl)-1-chloro-2-(trifluoromethyl)benzene
PubChem CID89423281
Molecular FormulaC8H5BrClF3O2S
Molecular Weight337.54 g/mol
Exact Mass335.88
IUPAC Name4-(bromomethylsulfonyl)-1-chloro-2-(trifluoromethyl)benzene
SMILESO=S(=O)(CBr)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C8H5BrClF3O2S/c9-4-16(14,15)5-1-2-7(10)6(3-5)8(11,12)13/h1-3H,4H2
InChIKeySBXPVBTXOVUJNN-UHFFFAOYSA-N
XLogP3.48
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.54
LogP ≤ 53.48
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 4-(bromomethylsulfonyl)-1-chloro-2-(trifluoromethyl)benzene?
The IUPAC name of 4-(bromomethylsulfonyl)-1-chloro-2-(trifluoromethyl)benzene (CID 89423281) is 4-(bromomethylsulfonyl)-1-chloro-2-(trifluoromethyl)benzene.
What is the SMILES notation for 4-(bromomethylsulfonyl)-1-chloro-2-(trifluoromethyl)benzene?
The canonical SMILES for 4-(bromomethylsulfonyl)-1-chloro-2-(trifluoromethyl)benzene is O=S(=O)(CBr)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-(bromomethylsulfonyl)-1-chloro-2-(trifluoromethyl)benzene?
The InChIKey is SBXPVBTXOVUJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClF3O2S/c9-4-16(14,15)5-1-2-7(10)6(3-5)8(11,12)13/h1-3H,4H2.
What are the key properties of 4-(bromomethylsulfonyl)-1-chloro-2-(trifluoromethyl)benzene?
4-(bromomethylsulfonyl)-1-chloro-2-(trifluoromethyl)benzene has a molecular weight of 337.54 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethylsulfonyl)-1-chloro-2-(trifluoromethyl)benzene is sourced from PubChem (CID 89423281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).