2-(3-bromo-4-fluorophenyl)-1-(4-methylsulfonylphenyl)ethanone

C15H12BrFO3S — CID 115736596

IUPAC2-(3-bromo-4-fluorophenyl)-1-(4-methylsulfonylphenyl)ethanone
SMILESCS(=O)(=O)c1ccc(C(=O)Cc2ccc(F)c(Br)c2)cc1
InChIInChI=1S/C15H12BrFO3S/c1-21(19,20)12-5-3-11(4-6-12)15(18)9-10-2-7-14(17)13(16)8-10/h2-8H,9H2,1H3
InChIKeyUMHWOCMIUAGZSN-UHFFFAOYSA-N
MW371.23 g/mol
LogP3.42
Rot. Bonds4

About 2-(3-bromo-4-fluorophenyl)-1-(4-methylsulfonylphenyl)ethanone

2-(3-bromo-4-fluorophenyl)-1-(4-methylsulfonylphenyl)ethanone (PubChem CID 115736596) has the molecular formula C15H12BrFO3S and a molecular weight of 371.23 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenyl)-1-(4-methylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenyl)-1-(4-methylsulfonylphenyl)ethanone
PubChem CID115736596
Molecular FormulaC15H12BrFO3S
Molecular Weight371.23 g/mol
Exact Mass369.97
IUPAC Name2-(3-bromo-4-fluorophenyl)-1-(4-methylsulfonylphenyl)ethanone
SMILESCS(=O)(=O)c1ccc(C(=O)Cc2ccc(F)c(Br)c2)cc1
InChIInChI=1S/C15H12BrFO3S/c1-21(19,20)12-5-3-11(4-6-12)15(18)9-10-2-7-14(17)13(16)8-10/h2-8H,9H2,1H3
InChIKeyUMHWOCMIUAGZSN-UHFFFAOYSA-N
XLogP3.42
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.23
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-difluorophenyl)-1-(4-methylsulfonylphenyl)ethanone
CID 115736597
2-(3-bromo-4-fluorophenyl)-1-(4-chlorophenyl)ethanone
CID 63411740
2-(3-bromo-4-fluorophenyl)-1-(4-methylsulfanylphenyl)ethanone
CID 114964825
2-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)ethanone
CID 11438271
2-(2-bromo-5-fluorophenyl)-1-(4-methylsulfonylphenyl)ethanone
CID 114968196
2-(2,5-difluorophenyl)-1-(4-methylsulfonylphenyl)ethanone
CID 115736591
1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)ethanone
CID 22350061
1-(3-bromo-4-fluorophenyl)-2-(4-fluorophenyl)ethanone
CID 79737324
2-(2,4-difluorophenyl)-1-(4-methylsulfonylphenyl)ethanone
CID 11370314
(3-bromo-4-fluorophenyl)-(3-methylsulfonylphenyl)methanone
CID 79735532
(3,4-difluorophenyl)-(4-methylsulfonylphenyl)methanone
CID 21262866
2-(3-bromo-4-fluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone
CID 116609313

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenyl)-1-(4-methylsulfonylphenyl)ethanone?
The IUPAC name of 2-(3-bromo-4-fluorophenyl)-1-(4-methylsulfonylphenyl)ethanone (CID 115736596) is 2-(3-bromo-4-fluorophenyl)-1-(4-methylsulfonylphenyl)ethanone.
What is the SMILES notation for 2-(3-bromo-4-fluorophenyl)-1-(4-methylsulfonylphenyl)ethanone?
The canonical SMILES for 2-(3-bromo-4-fluorophenyl)-1-(4-methylsulfonylphenyl)ethanone is CS(=O)(=O)c1ccc(C(=O)Cc2ccc(F)c(Br)c2)cc1.
What is the InChIKey of 2-(3-bromo-4-fluorophenyl)-1-(4-methylsulfonylphenyl)ethanone?
The InChIKey is UMHWOCMIUAGZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFO3S/c1-21(19,20)12-5-3-11(4-6-12)15(18)9-10-2-7-14(17)13(16)8-10/h2-8H,9H2,1H3.
What are the key properties of 2-(3-bromo-4-fluorophenyl)-1-(4-methylsulfonylphenyl)ethanone?
2-(3-bromo-4-fluorophenyl)-1-(4-methylsulfonylphenyl)ethanone has a molecular weight of 371.23 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluorophenyl)-1-(4-methylsulfonylphenyl)ethanone is sourced from PubChem (CID 115736596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).