1-bromo-2-chloro-4-[2-(trifluoromethylsulfonyl)phenyl]benzene

C13H7BrClF3O2S — CID 173335172

IUPAC1-bromo-2-chloro-4-[2-(trifluoromethylsulfonyl)phenyl]benzene
SMILESO=S(=O)(c1ccccc1-c1ccc(Br)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C13H7BrClF3O2S/c14-10-6-5-8(7-11(10)15)9-3-1-2-4-12(9)21(19,20)13(16,17)18/h1-7H
InChIKeyDGXUFDYFHRKABL-UHFFFAOYSA-N
MW399.62 g/mol
LogP5.06
Rot. Bonds2

About 1-bromo-2-chloro-4-[2-(trifluoromethylsulfonyl)phenyl]benzene

1-bromo-2-chloro-4-[2-(trifluoromethylsulfonyl)phenyl]benzene (PubChem CID 173335172) has the molecular formula C13H7BrClF3O2S and a molecular weight of 399.62 g/mol. Its IUPAC name is 1-bromo-2-chloro-4-[2-(trifluoromethylsulfonyl)phenyl]benzene.

Molecular Properties

Compound Name1-bromo-2-chloro-4-[2-(trifluoromethylsulfonyl)phenyl]benzene
PubChem CID173335172
Molecular FormulaC13H7BrClF3O2S
Molecular Weight399.62 g/mol
Exact Mass397.90
IUPAC Name1-bromo-2-chloro-4-[2-(trifluoromethylsulfonyl)phenyl]benzene
SMILESO=S(=O)(c1ccccc1-c1ccc(Br)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C13H7BrClF3O2S/c14-10-6-5-8(7-11(10)15)9-3-1-2-4-12(9)21(19,20)13(16,17)18/h1-7H
InChIKeyDGXUFDYFHRKABL-UHFFFAOYSA-N
XLogP5.06
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.62
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-chloro-4-[2-(trifluoromethylsulfonyl)phenyl]benzene?
The IUPAC name of 1-bromo-2-chloro-4-[2-(trifluoromethylsulfonyl)phenyl]benzene (CID 173335172) is 1-bromo-2-chloro-4-[2-(trifluoromethylsulfonyl)phenyl]benzene.
What is the SMILES notation for 1-bromo-2-chloro-4-[2-(trifluoromethylsulfonyl)phenyl]benzene?
The canonical SMILES for 1-bromo-2-chloro-4-[2-(trifluoromethylsulfonyl)phenyl]benzene is O=S(=O)(c1ccccc1-c1ccc(Br)c(Cl)c1)C(F)(F)F.
What is the InChIKey of 1-bromo-2-chloro-4-[2-(trifluoromethylsulfonyl)phenyl]benzene?
The InChIKey is DGXUFDYFHRKABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrClF3O2S/c14-10-6-5-8(7-11(10)15)9-3-1-2-4-12(9)21(19,20)13(16,17)18/h1-7H.
What are the key properties of 1-bromo-2-chloro-4-[2-(trifluoromethylsulfonyl)phenyl]benzene?
1-bromo-2-chloro-4-[2-(trifluoromethylsulfonyl)phenyl]benzene has a molecular weight of 399.62 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-chloro-4-[2-(trifluoromethylsulfonyl)phenyl]benzene is sourced from PubChem (CID 173335172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).