1-(4-bromophenyl)-2-(2-methylsulfonylethylsulfonyl)propan-1-one

C12H15BrO5S2 — CID 64643524

IUPAC1-(4-bromophenyl)-2-(2-methylsulfonylethylsulfonyl)propan-1-one
SMILESCC(C(=O)c1ccc(Br)cc1)S(=O)(=O)CCS(C)(=O)=O
InChIInChI=1S/C12H15BrO5S2/c1-9(20(17,18)8-7-19(2,15)16)12(14)10-3-5-11(13)6-4-10/h3-6,9H,7-8H2,1-2H3
InChIKeyJYDIOHXQAAYNNR-UHFFFAOYSA-N
MW383.29 g/mol
LogP1.48
Rot. Bonds6

About 1-(4-bromophenyl)-2-(2-methylsulfonylethylsulfonyl)propan-1-one

1-(4-bromophenyl)-2-(2-methylsulfonylethylsulfonyl)propan-1-one (PubChem CID 64643524) has the molecular formula C12H15BrO5S2 and a molecular weight of 383.29 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(2-methylsulfonylethylsulfonyl)propan-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(2-methylsulfonylethylsulfonyl)propan-1-one
PubChem CID64643524
Molecular FormulaC12H15BrO5S2
Molecular Weight383.29 g/mol
Exact Mass381.95
IUPAC Name1-(4-bromophenyl)-2-(2-methylsulfonylethylsulfonyl)propan-1-one
SMILESCC(C(=O)c1ccc(Br)cc1)S(=O)(=O)CCS(C)(=O)=O
InChIInChI=1S/C12H15BrO5S2/c1-9(20(17,18)8-7-19(2,15)16)12(14)10-3-5-11(13)6-4-10/h3-6,9H,7-8H2,1-2H3
InChIKeyJYDIOHXQAAYNNR-UHFFFAOYSA-N
XLogP1.48
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.29
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-(4-bromophenyl)-2-ethylsulfonylpropan-1-one
CID 124508240
1-(4-bromophenyl)-2-butylsulfonylpropan-1-one
CID 64636147
1-(3,4-dimethylphenyl)-2-(2-methylsulfonylethylsulfonyl)propan-1-one
CID 64644111
2-(3-methylbutylsulfonyl)-1-phenylpropan-1-one
CID 107767949
4-bromo-N-methyl-N-(2-methylsulfonylethyl)benzamide
CID 78924767
2-butylsulfonyl-1-phenylpropan-1-one
CID 64636336
2-(3-aminopropylsulfonyl)-1-phenylpropan-1-one
CID 82180148
3-(4-bromophenyl)-4-methyl-N-(2-methylsulfonylethyl)pentanamide
CID 110355279
2-methyl-5-methylsulfonyl-1-phenylpentan-1-one
CID 104844968
1-(4-bromophenyl)-2-[2-methylpropyl(propan-2-yl)amino]propan-1-one
CID 63568429
1-(4-ethylphenyl)-2-methylsulfonylpropan-1-one
CID 62784024
1-(4-bromophenyl)-2-(tert-butylamino)propan-1-one
CID 44542509

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(2-methylsulfonylethylsulfonyl)propan-1-one?
The IUPAC name of 1-(4-bromophenyl)-2-(2-methylsulfonylethylsulfonyl)propan-1-one (CID 64643524) is 1-(4-bromophenyl)-2-(2-methylsulfonylethylsulfonyl)propan-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-2-(2-methylsulfonylethylsulfonyl)propan-1-one?
The canonical SMILES for 1-(4-bromophenyl)-2-(2-methylsulfonylethylsulfonyl)propan-1-one is CC(C(=O)c1ccc(Br)cc1)S(=O)(=O)CCS(C)(=O)=O.
What is the InChIKey of 1-(4-bromophenyl)-2-(2-methylsulfonylethylsulfonyl)propan-1-one?
The InChIKey is JYDIOHXQAAYNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO5S2/c1-9(20(17,18)8-7-19(2,15)16)12(14)10-3-5-11(13)6-4-10/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)-2-(2-methylsulfonylethylsulfonyl)propan-1-one?
1-(4-bromophenyl)-2-(2-methylsulfonylethylsulfonyl)propan-1-one has a molecular weight of 383.29 g/mol, XLogP of 1.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(2-methylsulfonylethylsulfonyl)propan-1-one is sourced from PubChem (CID 64643524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).