2-bromo-3-(4-methylsulfonylphenyl)propanal

C10H11BrO3S — CID 57029591

IUPAC2-bromo-3-(4-methylsulfonylphenyl)propanal
SMILESCS(=O)(=O)c1ccc(CC(Br)C=O)cc1
InChIInChI=1S/C10H11BrO3S/c1-15(13,14)10-4-2-8(3-5-10)6-9(11)7-12/h2-5,7,9H,6H2,1H3
InChIKeyJRQWEIAPICVVJM-UHFFFAOYSA-N
MW291.17 g/mol
LogP1.60
Rot. Bonds4

About 2-bromo-3-(4-methylsulfonylphenyl)propanal

2-bromo-3-(4-methylsulfonylphenyl)propanal (PubChem CID 57029591) has the molecular formula C10H11BrO3S and a molecular weight of 291.17 g/mol. Its IUPAC name is 2-bromo-3-(4-methylsulfonylphenyl)propanal.

Molecular Properties

Compound Name2-bromo-3-(4-methylsulfonylphenyl)propanal
PubChem CID57029591
Molecular FormulaC10H11BrO3S
Molecular Weight291.17 g/mol
Exact Mass289.96
IUPAC Name2-bromo-3-(4-methylsulfonylphenyl)propanal
SMILESCS(=O)(=O)c1ccc(CC(Br)C=O)cc1
InChIInChI=1S/C10H11BrO3S/c1-15(13,14)10-4-2-8(3-5-10)6-9(11)7-12/h2-5,7,9H,6H2,1H3
InChIKeyJRQWEIAPICVVJM-UHFFFAOYSA-N
XLogP1.60
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.17
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-3-fluoro-2-methylpropyl]-4-methylsulfonylbenzene
CID 59667829
(2R)-1-(4-methylsulfonylphenyl)propan-2-amine
CID 12006738
1-ethyl-4-methylsulfonylbenzene
CID 143759723
N-[(4-methylsulfonylphenyl)methyl]formamide
CID 64992052
1-(2-methylhex-3-ynyl)-4-methylsulfonylbenzene
CID 83926348
(3R)-3-amino-4-(4-methylsulfonylphenyl)butanoic acid
CID 96664934
1-[(4-methylsulfonylphenyl)methylamino]-3-phenylpropan-2-ol
CID 23060817
N-ethyl-1-(4-methylsulfonylphenyl)pentan-2-amine
CID 63198265
methyl (2S)-2-amino-3-(4-methylsulfonylphenyl)propanoate;hydrochloride
CID 139716321
N-methyl-2-(4-methylsulfonylphenyl)-1-phenylethanamine
CID 63199908
1-(4-methylsulfonylphenyl)-2-phenylethanol
CID 19073233
1-(4-bromobutyl)-4-methylsulfonylbenzene
CID 83967555

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-(4-methylsulfonylphenyl)propanal?
The IUPAC name of 2-bromo-3-(4-methylsulfonylphenyl)propanal (CID 57029591) is 2-bromo-3-(4-methylsulfonylphenyl)propanal.
What is the SMILES notation for 2-bromo-3-(4-methylsulfonylphenyl)propanal?
The canonical SMILES for 2-bromo-3-(4-methylsulfonylphenyl)propanal is CS(=O)(=O)c1ccc(CC(Br)C=O)cc1.
What is the InChIKey of 2-bromo-3-(4-methylsulfonylphenyl)propanal?
The InChIKey is JRQWEIAPICVVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO3S/c1-15(13,14)10-4-2-8(3-5-10)6-9(11)7-12/h2-5,7,9H,6H2,1H3.
What are the key properties of 2-bromo-3-(4-methylsulfonylphenyl)propanal?
2-bromo-3-(4-methylsulfonylphenyl)propanal has a molecular weight of 291.17 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(4-methylsulfonylphenyl)propanal is sourced from PubChem (CID 57029591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).