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

C10H10BrFO3S — CID 58126946

IUPAC2-bromo-3-(4-fluoro-2-methylsulfonylphenyl)propanal
SMILESCS(=O)(=O)c1cc(F)ccc1CC(Br)C=O
InChIInChI=1S/C10H10BrFO3S/c1-16(14,15)10-5-9(12)3-2-7(10)4-8(11)6-13/h2-3,5-6,8H,4H2,1H3
InChIKeyOWBXOZHADHREPV-UHFFFAOYSA-N
MW309.16 g/mol
LogP1.73
Rot. Bonds4

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

2-bromo-3-(4-fluoro-2-methylsulfonylphenyl)propanal (PubChem CID 58126946) has the molecular formula C10H10BrFO3S and a molecular weight of 309.16 g/mol. Its IUPAC name is 2-bromo-3-(4-fluoro-2-methylsulfonylphenyl)propanal.

Molecular Properties

Compound Name2-bromo-3-(4-fluoro-2-methylsulfonylphenyl)propanal
PubChem CID58126946
Molecular FormulaC10H10BrFO3S
Molecular Weight309.16 g/mol
Exact Mass307.95
IUPAC Name2-bromo-3-(4-fluoro-2-methylsulfonylphenyl)propanal
SMILESCS(=O)(=O)c1cc(F)ccc1CC(Br)C=O
InChIInChI=1S/C10H10BrFO3S/c1-16(14,15)10-5-9(12)3-2-7(10)4-8(11)6-13/h2-3,5-6,8H,4H2,1H3
InChIKeyOWBXOZHADHREPV-UHFFFAOYSA-N
XLogP1.73
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 51.73
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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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-(4-fluoro-2-methylsulfonylphenyl)propanal?
The IUPAC name of 2-bromo-3-(4-fluoro-2-methylsulfonylphenyl)propanal (CID 58126946) is 2-bromo-3-(4-fluoro-2-methylsulfonylphenyl)propanal.
What is the SMILES notation for 2-bromo-3-(4-fluoro-2-methylsulfonylphenyl)propanal?
The canonical SMILES for 2-bromo-3-(4-fluoro-2-methylsulfonylphenyl)propanal is CS(=O)(=O)c1cc(F)ccc1CC(Br)C=O.
What is the InChIKey of 2-bromo-3-(4-fluoro-2-methylsulfonylphenyl)propanal?
The InChIKey is OWBXOZHADHREPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrFO3S/c1-16(14,15)10-5-9(12)3-2-7(10)4-8(11)6-13/h2-3,5-6,8H,4H2,1H3.
What are the key properties of 2-bromo-3-(4-fluoro-2-methylsulfonylphenyl)propanal?
2-bromo-3-(4-fluoro-2-methylsulfonylphenyl)propanal has a molecular weight of 309.16 g/mol, XLogP of 1.73, 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-fluoro-2-methylsulfonylphenyl)propanal is sourced from PubChem (CID 58126946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).