2-bromo-2-(4-methylsulfonylphenyl)-1-phenylethanone

C15H13BrO3S — CID 15315212

IUPAC2-bromo-2-(4-methylsulfonylphenyl)-1-phenylethanone
SMILESCS(=O)(=O)c1ccc(C(Br)C(=O)c2ccccc2)cc1
InChIInChI=1S/C15H13BrO3S/c1-20(18,19)13-9-7-11(8-10-13)14(16)15(17)12-5-3-2-4-6-12/h2-10,14H,1H3
InChIKeyRBHURFRUCSUMPN-UHFFFAOYSA-N
MW353.24 g/mol
LogP3.41
Rot. Bonds4

About 2-bromo-2-(4-methylsulfonylphenyl)-1-phenylethanone

2-bromo-2-(4-methylsulfonylphenyl)-1-phenylethanone (PubChem CID 15315212) has the molecular formula C15H13BrO3S and a molecular weight of 353.24 g/mol. Its IUPAC name is 2-bromo-2-(4-methylsulfonylphenyl)-1-phenylethanone.

Molecular Properties

Compound Name2-bromo-2-(4-methylsulfonylphenyl)-1-phenylethanone
PubChem CID15315212
Molecular FormulaC15H13BrO3S
Molecular Weight353.24 g/mol
Exact Mass351.98
IUPAC Name2-bromo-2-(4-methylsulfonylphenyl)-1-phenylethanone
SMILESCS(=O)(=O)c1ccc(C(Br)C(=O)c2ccccc2)cc1
InChIInChI=1S/C15H13BrO3S/c1-20(18,19)13-9-7-11(8-10-13)14(16)15(17)12-5-3-2-4-6-12/h2-10,14H,1H3
InChIKeyRBHURFRUCSUMPN-UHFFFAOYSA-N
XLogP3.41
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.24
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-bromo-1-(4-methylsulfonylphenyl)propan-2-one
CID 22943544
2-bromo-2-chloro-1-(4-methylsulfonylphenyl)ethanone
CID 57220648
2-bromo-1-phenyl-2-[4-(trifluoromethyl)phenyl]ethanone
CID 54412235
1-[bromo-(4-methylsulfonylphenyl)methyl]-4-phenylbenzene
CID 22767119
N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 75870184
(2S)-2-bromo-1-(4-hydroxyphenyl)-2-phenylethanone
CID 129405100
2-methyl-1-(4-methylsulfonylphenyl)propan-1-one
CID 11229875
2-bromo-1-(4-iodophenyl)-2-phenylethanone
CID 14067171
2-(4-methylsulfonylphenyl)-2-phenylethanol
CID 67638441
2-bromo-1-(4-methylsulfanylphenyl)-2-phenylethanone
CID 11336208
4-[1-bromo-2-(4-methoxyphenyl)-2-oxoethyl]benzenesulfonamide
CID 18756147
3-bromo-2-methyl-1-(4-methylsulfonylphenyl)propan-1-one
CID 57009110

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-(4-methylsulfonylphenyl)-1-phenylethanone?
The IUPAC name of 2-bromo-2-(4-methylsulfonylphenyl)-1-phenylethanone (CID 15315212) is 2-bromo-2-(4-methylsulfonylphenyl)-1-phenylethanone.
What is the SMILES notation for 2-bromo-2-(4-methylsulfonylphenyl)-1-phenylethanone?
The canonical SMILES for 2-bromo-2-(4-methylsulfonylphenyl)-1-phenylethanone is CS(=O)(=O)c1ccc(C(Br)C(=O)c2ccccc2)cc1.
What is the InChIKey of 2-bromo-2-(4-methylsulfonylphenyl)-1-phenylethanone?
The InChIKey is RBHURFRUCSUMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO3S/c1-20(18,19)13-9-7-11(8-10-13)14(16)15(17)12-5-3-2-4-6-12/h2-10,14H,1H3.
What are the key properties of 2-bromo-2-(4-methylsulfonylphenyl)-1-phenylethanone?
2-bromo-2-(4-methylsulfonylphenyl)-1-phenylethanone has a molecular weight of 353.24 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-(4-methylsulfonylphenyl)-1-phenylethanone is sourced from PubChem (CID 15315212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).