1-(4-bromo-3-methylphenyl)-2-(2-fluoro-3-methylsulfonylphenyl)ethanone

C16H14BrFO3S — CID 70039868

IUPAC1-(4-bromo-3-methylphenyl)-2-(2-fluoro-3-methylsulfonylphenyl)ethanone
SMILESCc1cc(C(=O)Cc2cccc(S(C)(=O)=O)c2F)ccc1Br
InChIInChI=1S/C16H14BrFO3S/c1-10-8-11(6-7-13(10)17)14(19)9-12-4-3-5-15(16(12)18)22(2,20)21/h3-8H,9H2,1-2H3
InChIKeyABUNAIRTRHHOFE-UHFFFAOYSA-N
MW385.25 g/mol
LogP3.73
Rot. Bonds4

About 1-(4-bromo-3-methylphenyl)-2-(2-fluoro-3-methylsulfonylphenyl)ethanone

1-(4-bromo-3-methylphenyl)-2-(2-fluoro-3-methylsulfonylphenyl)ethanone (PubChem CID 70039868) has the molecular formula C16H14BrFO3S and a molecular weight of 385.25 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-2-(2-fluoro-3-methylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-2-(2-fluoro-3-methylsulfonylphenyl)ethanone
PubChem CID70039868
Molecular FormulaC16H14BrFO3S
Molecular Weight385.25 g/mol
Exact Mass383.98
IUPAC Name1-(4-bromo-3-methylphenyl)-2-(2-fluoro-3-methylsulfonylphenyl)ethanone
SMILESCc1cc(C(=O)Cc2cccc(S(C)(=O)=O)c2F)ccc1Br
InChIInChI=1S/C16H14BrFO3S/c1-10-8-11(6-7-13(10)17)14(19)9-12-4-3-5-15(16(12)18)22(2,20)21/h3-8H,9H2,1-2H3
InChIKeyABUNAIRTRHHOFE-UHFFFAOYSA-N
XLogP3.73
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.25
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-2-(2-fluoro-3-methylsulfonylphenyl)ethanone?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-2-(2-fluoro-3-methylsulfonylphenyl)ethanone (CID 70039868) is 1-(4-bromo-3-methylphenyl)-2-(2-fluoro-3-methylsulfonylphenyl)ethanone.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-2-(2-fluoro-3-methylsulfonylphenyl)ethanone?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-2-(2-fluoro-3-methylsulfonylphenyl)ethanone is Cc1cc(C(=O)Cc2cccc(S(C)(=O)=O)c2F)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-2-(2-fluoro-3-methylsulfonylphenyl)ethanone?
The InChIKey is ABUNAIRTRHHOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFO3S/c1-10-8-11(6-7-13(10)17)14(19)9-12-4-3-5-15(16(12)18)22(2,20)21/h3-8H,9H2,1-2H3.
What are the key properties of 1-(4-bromo-3-methylphenyl)-2-(2-fluoro-3-methylsulfonylphenyl)ethanone?
1-(4-bromo-3-methylphenyl)-2-(2-fluoro-3-methylsulfonylphenyl)ethanone has a molecular weight of 385.25 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-2-(2-fluoro-3-methylsulfonylphenyl)ethanone is sourced from PubChem (CID 70039868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).