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

C10H10BrFO3S — CID 174317958

IUPAC2-bromo-2-(4-fluoro-3-methylsulfonylphenyl)propanal
SMILESCC(Br)(C=O)c1ccc(F)c(S(C)(=O)=O)c1
InChIInChI=1S/C10H10BrFO3S/c1-10(11,6-13)7-3-4-8(12)9(5-7)16(2,14)15/h3-6H,1-2H3
InChIKeyMDNHBWJKQSAZQC-UHFFFAOYSA-N
MW309.16 g/mol
LogP2.04
Rot. Bonds3

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

2-bromo-2-(4-fluoro-3-methylsulfonylphenyl)propanal (PubChem CID 174317958) has the molecular formula C10H10BrFO3S and a molecular weight of 309.16 g/mol. Its IUPAC name is 2-bromo-2-(4-fluoro-3-methylsulfonylphenyl)propanal.

Molecular Properties

Compound Name2-bromo-2-(4-fluoro-3-methylsulfonylphenyl)propanal
PubChem CID174317958
Molecular FormulaC10H10BrFO3S
Molecular Weight309.16 g/mol
Exact Mass307.95
IUPAC Name2-bromo-2-(4-fluoro-3-methylsulfonylphenyl)propanal
SMILESCC(Br)(C=O)c1ccc(F)c(S(C)(=O)=O)c1
InChIInChI=1S/C10H10BrFO3S/c1-10(11,6-13)7-3-4-8(12)9(5-7)16(2,14)15/h3-6H,1-2H3
InChIKeyMDNHBWJKQSAZQC-UHFFFAOYSA-N
XLogP2.04
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 52.04
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-2-(4-fluoro-3-methylsulfonylphenyl)propanal?
The IUPAC name of 2-bromo-2-(4-fluoro-3-methylsulfonylphenyl)propanal (CID 174317958) is 2-bromo-2-(4-fluoro-3-methylsulfonylphenyl)propanal.
What is the SMILES notation for 2-bromo-2-(4-fluoro-3-methylsulfonylphenyl)propanal?
The canonical SMILES for 2-bromo-2-(4-fluoro-3-methylsulfonylphenyl)propanal is CC(Br)(C=O)c1ccc(F)c(S(C)(=O)=O)c1.
What is the InChIKey of 2-bromo-2-(4-fluoro-3-methylsulfonylphenyl)propanal?
The InChIKey is MDNHBWJKQSAZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrFO3S/c1-10(11,6-13)7-3-4-8(12)9(5-7)16(2,14)15/h3-6H,1-2H3.
What are the key properties of 2-bromo-2-(4-fluoro-3-methylsulfonylphenyl)propanal?
2-bromo-2-(4-fluoro-3-methylsulfonylphenyl)propanal has a molecular weight of 309.16 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-(4-fluoro-3-methylsulfonylphenyl)propanal is sourced from PubChem (CID 174317958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).