3-bromo-2-methyl-1-(4-methylsulfonylphenyl)propan-1-one

C11H13BrO3S — CID 57009110

IUPAC3-bromo-2-methyl-1-(4-methylsulfonylphenyl)propan-1-one
SMILESCC(CBr)C(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C11H13BrO3S/c1-8(7-12)11(13)9-3-5-10(6-4-9)16(2,14)15/h3-6,8H,7H2,1-2H3
InChIKeySSTACCOMZSTRCO-UHFFFAOYSA-N
MW305.19 g/mol
LogP2.30
Rot. Bonds4

About 3-bromo-2-methyl-1-(4-methylsulfonylphenyl)propan-1-one

3-bromo-2-methyl-1-(4-methylsulfonylphenyl)propan-1-one (PubChem CID 57009110) has the molecular formula C11H13BrO3S and a molecular weight of 305.19 g/mol. Its IUPAC name is 3-bromo-2-methyl-1-(4-methylsulfonylphenyl)propan-1-one.

Molecular Properties

Compound Name3-bromo-2-methyl-1-(4-methylsulfonylphenyl)propan-1-one
PubChem CID57009110
Molecular FormulaC11H13BrO3S
Molecular Weight305.19 g/mol
Exact Mass303.98
IUPAC Name3-bromo-2-methyl-1-(4-methylsulfonylphenyl)propan-1-one
SMILESCC(CBr)C(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C11H13BrO3S/c1-8(7-12)11(13)9-3-5-10(6-4-9)16(2,14)15/h3-6,8H,7H2,1-2H3
InChIKeySSTACCOMZSTRCO-UHFFFAOYSA-N
XLogP2.30
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.19
LogP ≤ 52.30
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-methyl-1-(4-methylsulfonylphenyl)propan-1-one
CID 11229875
2-bromo-2-chloro-1-(4-methylsulfonylphenyl)ethanone
CID 57220648
2-bromo-1-(4-methylsulfonylphenyl)ethanol
CID 13337385
N-(4-bromo-2-methylbutyl)-4-methylsulfonylbenzamide
CID 113276150
1-(3-bromo-2-methylpropyl)sulfonyl-4-methylsulfonylbenzene
CID 64996178
(4-methylsulfonylphenyl)-(4-propan-2-ylphenyl)methanone
CID 43625045
2-methylpropyl 4-methylsulfonylbenzoate
CID 19433711
1-(4-fluorophenyl)-2-(4-methylsulfonylphenoxy)propan-1-one
CID 51174584
2-amino-1-(4-methylsulfonylphenyl)ethanone
CID 2763582
4-methylsulfonylbenzohydrazide
CID 11042107
N-methyl-N-(2-methylpropyl)-4-methylsulfonylbenzamide
CID 134058555
2-bromo-2-(4-methylsulfonylphenyl)-1-phenylethanone
CID 15315212

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methyl-1-(4-methylsulfonylphenyl)propan-1-one?
The IUPAC name of 3-bromo-2-methyl-1-(4-methylsulfonylphenyl)propan-1-one (CID 57009110) is 3-bromo-2-methyl-1-(4-methylsulfonylphenyl)propan-1-one.
What is the SMILES notation for 3-bromo-2-methyl-1-(4-methylsulfonylphenyl)propan-1-one?
The canonical SMILES for 3-bromo-2-methyl-1-(4-methylsulfonylphenyl)propan-1-one is CC(CBr)C(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-bromo-2-methyl-1-(4-methylsulfonylphenyl)propan-1-one?
The InChIKey is SSTACCOMZSTRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO3S/c1-8(7-12)11(13)9-3-5-10(6-4-9)16(2,14)15/h3-6,8H,7H2,1-2H3.
What are the key properties of 3-bromo-2-methyl-1-(4-methylsulfonylphenyl)propan-1-one?
3-bromo-2-methyl-1-(4-methylsulfonylphenyl)propan-1-one has a molecular weight of 305.19 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methyl-1-(4-methylsulfonylphenyl)propan-1-one is sourced from PubChem (CID 57009110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).