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

C10H11FO3S — CID 58126952

IUPAC3-(4-fluoro-2-methylsulfonylphenyl)propanal
SMILESCS(=O)(=O)c1cc(F)ccc1CCC=O
InChIInChI=1S/C10H11FO3S/c1-15(13,14)10-7-9(11)5-4-8(10)3-2-6-12/h4-7H,2-3H2,1H3
InChIKeyNEXBGLGTFSJUEO-UHFFFAOYSA-N
MW230.26 g/mol
LogP1.36
Rot. Bonds4

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

3-(4-fluoro-2-methylsulfonylphenyl)propanal (PubChem CID 58126952) has the molecular formula C10H11FO3S and a molecular weight of 230.26 g/mol. Its IUPAC name is 3-(4-fluoro-2-methylsulfonylphenyl)propanal.

Molecular Properties

Compound Name3-(4-fluoro-2-methylsulfonylphenyl)propanal
PubChem CID58126952
Molecular FormulaC10H11FO3S
Molecular Weight230.26 g/mol
Exact Mass230.04
IUPAC Name3-(4-fluoro-2-methylsulfonylphenyl)propanal
SMILESCS(=O)(=O)c1cc(F)ccc1CCC=O
InChIInChI=1S/C10H11FO3S/c1-15(13,14)10-7-9(11)5-4-8(10)3-2-6-12/h4-7H,2-3H2,1H3
InChIKeyNEXBGLGTFSJUEO-UHFFFAOYSA-N
XLogP1.36
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2-methylsulfonylphenyl)propanal?
The IUPAC name of 3-(4-fluoro-2-methylsulfonylphenyl)propanal (CID 58126952) is 3-(4-fluoro-2-methylsulfonylphenyl)propanal.
What is the SMILES notation for 3-(4-fluoro-2-methylsulfonylphenyl)propanal?
The canonical SMILES for 3-(4-fluoro-2-methylsulfonylphenyl)propanal is CS(=O)(=O)c1cc(F)ccc1CCC=O.
What is the InChIKey of 3-(4-fluoro-2-methylsulfonylphenyl)propanal?
The InChIKey is NEXBGLGTFSJUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FO3S/c1-15(13,14)10-7-9(11)5-4-8(10)3-2-6-12/h4-7H,2-3H2,1H3.
What are the key properties of 3-(4-fluoro-2-methylsulfonylphenyl)propanal?
3-(4-fluoro-2-methylsulfonylphenyl)propanal has a molecular weight of 230.26 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-2-methylsulfonylphenyl)propanal is sourced from PubChem (CID 58126952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).