4-bromo-1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)benzene

C19H14BrFO2S — CID 21223984

IUPAC4-bromo-1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)benzene
SMILESCS(=O)(=O)c1ccc(-c2cc(Br)ccc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C19H14BrFO2S/c1-24(22,23)17-9-4-14(5-10-17)19-12-15(20)6-11-18(19)13-2-7-16(21)8-3-13/h2-12H,1H3
InChIKeyXNBMERTXSDYJRC-UHFFFAOYSA-N
MW405.29 g/mol
LogP5.33
Rot. Bonds3

About 4-bromo-1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)benzene

4-bromo-1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)benzene (PubChem CID 21223984) has the molecular formula C19H14BrFO2S and a molecular weight of 405.29 g/mol. Its IUPAC name is 4-bromo-1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)benzene.

Molecular Properties

Compound Name4-bromo-1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)benzene
PubChem CID21223984
Molecular FormulaC19H14BrFO2S
Molecular Weight405.29 g/mol
Exact Mass403.99
IUPAC Name4-bromo-1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)benzene
SMILESCS(=O)(=O)c1ccc(-c2cc(Br)ccc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C19H14BrFO2S/c1-24(22,23)17-9-4-14(5-10-17)19-12-15(20)6-11-18(19)13-2-7-16(21)8-3-13/h2-12H,1H3
InChIKeyXNBMERTXSDYJRC-UHFFFAOYSA-N
XLogP5.33
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.29
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)benzene?
The IUPAC name of 4-bromo-1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)benzene (CID 21223984) is 4-bromo-1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)benzene.
What is the SMILES notation for 4-bromo-1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)benzene?
The canonical SMILES for 4-bromo-1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)benzene is CS(=O)(=O)c1ccc(-c2cc(Br)ccc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 4-bromo-1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)benzene?
The InChIKey is XNBMERTXSDYJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrFO2S/c1-24(22,23)17-9-4-14(5-10-17)19-12-15(20)6-11-18(19)13-2-7-16(21)8-3-13/h2-12H,1H3.
What are the key properties of 4-bromo-1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)benzene?
4-bromo-1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)benzene has a molecular weight of 405.29 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)benzene is sourced from PubChem (CID 21223984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).