2-bromo-4-[chloro-(3-methylsulfonylphenyl)methyl]-1-fluorobenzene

C14H11BrClFO2S — CID 79742865

IUPAC2-bromo-4-[chloro-(3-methylsulfonylphenyl)methyl]-1-fluorobenzene
SMILESCS(=O)(=O)c1cccc(C(Cl)c2ccc(F)c(Br)c2)c1
InChIInChI=1S/C14H11BrClFO2S/c1-20(18,19)11-4-2-3-9(7-11)14(16)10-5-6-13(17)12(15)8-10/h2-8,14H,1H3
InChIKeyBKTHZPXWNNGDJF-UHFFFAOYSA-N
MW377.66 g/mol
LogP4.32
Rot. Bonds3

About 2-bromo-4-[chloro-(3-methylsulfonylphenyl)methyl]-1-fluorobenzene

2-bromo-4-[chloro-(3-methylsulfonylphenyl)methyl]-1-fluorobenzene (PubChem CID 79742865) has the molecular formula C14H11BrClFO2S and a molecular weight of 377.66 g/mol. Its IUPAC name is 2-bromo-4-[chloro-(3-methylsulfonylphenyl)methyl]-1-fluorobenzene.

Molecular Properties

Compound Name2-bromo-4-[chloro-(3-methylsulfonylphenyl)methyl]-1-fluorobenzene
PubChem CID79742865
Molecular FormulaC14H11BrClFO2S
Molecular Weight377.66 g/mol
Exact Mass375.93
IUPAC Name2-bromo-4-[chloro-(3-methylsulfonylphenyl)methyl]-1-fluorobenzene
SMILESCS(=O)(=O)c1cccc(C(Cl)c2ccc(F)c(Br)c2)c1
InChIInChI=1S/C14H11BrClFO2S/c1-20(18,19)11-4-2-3-9(7-11)14(16)10-5-6-13(17)12(15)8-10/h2-8,14H,1H3
InChIKeyBKTHZPXWNNGDJF-UHFFFAOYSA-N
XLogP4.32
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.66
LogP ≤ 54.32
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 2-bromo-4-[chloro-(3-methylsulfonylphenyl)methyl]-1-fluorobenzene?
The IUPAC name of 2-bromo-4-[chloro-(3-methylsulfonylphenyl)methyl]-1-fluorobenzene (CID 79742865) is 2-bromo-4-[chloro-(3-methylsulfonylphenyl)methyl]-1-fluorobenzene.
What is the SMILES notation for 2-bromo-4-[chloro-(3-methylsulfonylphenyl)methyl]-1-fluorobenzene?
The canonical SMILES for 2-bromo-4-[chloro-(3-methylsulfonylphenyl)methyl]-1-fluorobenzene is CS(=O)(=O)c1cccc(C(Cl)c2ccc(F)c(Br)c2)c1.
What is the InChIKey of 2-bromo-4-[chloro-(3-methylsulfonylphenyl)methyl]-1-fluorobenzene?
The InChIKey is BKTHZPXWNNGDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClFO2S/c1-20(18,19)11-4-2-3-9(7-11)14(16)10-5-6-13(17)12(15)8-10/h2-8,14H,1H3.
What are the key properties of 2-bromo-4-[chloro-(3-methylsulfonylphenyl)methyl]-1-fluorobenzene?
2-bromo-4-[chloro-(3-methylsulfonylphenyl)methyl]-1-fluorobenzene has a molecular weight of 377.66 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[chloro-(3-methylsulfonylphenyl)methyl]-1-fluorobenzene is sourced from PubChem (CID 79742865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).