2-bromo-2-ethylsulfonyl-1-(2-methylphenyl)propan-1-one

C12H15BrO3S — CID 102549894

IUPAC2-bromo-2-ethylsulfonyl-1-(2-methylphenyl)propan-1-one
SMILESCCS(=O)(=O)C(C)(Br)C(=O)c1ccccc1C
InChIInChI=1S/C12H15BrO3S/c1-4-17(15,16)12(3,13)11(14)10-8-6-5-7-9(10)2/h5-8H,4H2,1-3H3
InChIKeyPEKKKXWKPMSEJJ-UHFFFAOYSA-N
MW319.22 g/mol
LogP2.72
Rot. Bonds4

About 2-bromo-2-ethylsulfonyl-1-(2-methylphenyl)propan-1-one

2-bromo-2-ethylsulfonyl-1-(2-methylphenyl)propan-1-one (PubChem CID 102549894) has the molecular formula C12H15BrO3S and a molecular weight of 319.22 g/mol. Its IUPAC name is 2-bromo-2-ethylsulfonyl-1-(2-methylphenyl)propan-1-one.

Molecular Properties

Compound Name2-bromo-2-ethylsulfonyl-1-(2-methylphenyl)propan-1-one
PubChem CID102549894
Molecular FormulaC12H15BrO3S
Molecular Weight319.22 g/mol
Exact Mass317.99
IUPAC Name2-bromo-2-ethylsulfonyl-1-(2-methylphenyl)propan-1-one
SMILESCCS(=O)(=O)C(C)(Br)C(=O)c1ccccc1C
InChIInChI=1S/C12H15BrO3S/c1-4-17(15,16)12(3,13)11(14)10-8-6-5-7-9(10)2/h5-8H,4H2,1-3H3
InChIKeyPEKKKXWKPMSEJJ-UHFFFAOYSA-N
XLogP2.72
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 52.72
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

2,2-dimethoxy-1-(2-methylphenyl)propan-1-one
CID 175032812
2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioyl dibromide
CID 23513441
2-ethyl-2-methoxy-1-(2-methylphenyl)butan-1-one
CID 116747572
1-(2-methylphenyl)butane-1,2-dione
CID 69199618
2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid;(2R,3R)-2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid
CID 175767043
2-chloro-2-iodo-1-(2-methylphenyl)-2-methylsulfonylethanone
CID 102549716
N-ethylsulfonyl-2-methylbenzamide
CID 18331687
2-bromo-2-ethylsulfonyl-2-iodo-1-phenylethanone
CID 102549841
(NE)-N-[2-ethylsulfonyl-1-(2-methylphenyl)ethylidene]hydroxylamine
CID 102550856
2-methylbenzenesulfonic acid;nickel
CID 174250296
2-(2-methoxyethylsulfonyl)-1-(2-methylphenyl)ethanone
CID 64642016
3,3-dimethyl-1-(2-methylphenyl)butane-1,2-dione
CID 14920001

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-ethylsulfonyl-1-(2-methylphenyl)propan-1-one?
The IUPAC name of 2-bromo-2-ethylsulfonyl-1-(2-methylphenyl)propan-1-one (CID 102549894) is 2-bromo-2-ethylsulfonyl-1-(2-methylphenyl)propan-1-one.
What is the SMILES notation for 2-bromo-2-ethylsulfonyl-1-(2-methylphenyl)propan-1-one?
The canonical SMILES for 2-bromo-2-ethylsulfonyl-1-(2-methylphenyl)propan-1-one is CCS(=O)(=O)C(C)(Br)C(=O)c1ccccc1C.
What is the InChIKey of 2-bromo-2-ethylsulfonyl-1-(2-methylphenyl)propan-1-one?
The InChIKey is PEKKKXWKPMSEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3S/c1-4-17(15,16)12(3,13)11(14)10-8-6-5-7-9(10)2/h5-8H,4H2,1-3H3.
What are the key properties of 2-bromo-2-ethylsulfonyl-1-(2-methylphenyl)propan-1-one?
2-bromo-2-ethylsulfonyl-1-(2-methylphenyl)propan-1-one has a molecular weight of 319.22 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-ethylsulfonyl-1-(2-methylphenyl)propan-1-one is sourced from PubChem (CID 102549894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).