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

C11H13FO3S — CID 91449694

IUPAC3-(4-fluoro-2-methylsulfonylphenyl)-2-methylpropanal
SMILESCC(C=O)Cc1ccc(F)cc1S(C)(=O)=O
InChIInChI=1S/C11H13FO3S/c1-8(7-13)5-9-3-4-10(12)6-11(9)16(2,14)15/h3-4,6-8H,5H2,1-2H3
InChIKeyOKBGFSNKFNXTQQ-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.61
Rot. Bonds4

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

3-(4-fluoro-2-methylsulfonylphenyl)-2-methylpropanal (PubChem CID 91449694) has the molecular formula C11H13FO3S and a molecular weight of 244.29 g/mol. Its IUPAC name is 3-(4-fluoro-2-methylsulfonylphenyl)-2-methylpropanal.

Molecular Properties

Compound Name3-(4-fluoro-2-methylsulfonylphenyl)-2-methylpropanal
PubChem CID91449694
Molecular FormulaC11H13FO3S
Molecular Weight244.29 g/mol
Exact Mass244.06
IUPAC Name3-(4-fluoro-2-methylsulfonylphenyl)-2-methylpropanal
SMILESCC(C=O)Cc1ccc(F)cc1S(C)(=O)=O
InChIInChI=1S/C11H13FO3S/c1-8(7-13)5-9-3-4-10(12)6-11(9)16(2,14)15/h3-4,6-8H,5H2,1-2H3
InChIKeyOKBGFSNKFNXTQQ-UHFFFAOYSA-N
XLogP1.61
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.61
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)-2-methylpropanal?
The IUPAC name of 3-(4-fluoro-2-methylsulfonylphenyl)-2-methylpropanal (CID 91449694) is 3-(4-fluoro-2-methylsulfonylphenyl)-2-methylpropanal.
What is the SMILES notation for 3-(4-fluoro-2-methylsulfonylphenyl)-2-methylpropanal?
The canonical SMILES for 3-(4-fluoro-2-methylsulfonylphenyl)-2-methylpropanal is CC(C=O)Cc1ccc(F)cc1S(C)(=O)=O.
What is the InChIKey of 3-(4-fluoro-2-methylsulfonylphenyl)-2-methylpropanal?
The InChIKey is OKBGFSNKFNXTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO3S/c1-8(7-13)5-9-3-4-10(12)6-11(9)16(2,14)15/h3-4,6-8H,5H2,1-2H3.
What are the key properties of 3-(4-fluoro-2-methylsulfonylphenyl)-2-methylpropanal?
3-(4-fluoro-2-methylsulfonylphenyl)-2-methylpropanal has a molecular weight of 244.29 g/mol, XLogP of 1.61, 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)-2-methylpropanal is sourced from PubChem (CID 91449694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).