3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanal

C10H11FO4S — CID 89391198

IUPAC3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanal
SMILESCC(O)(C=O)CS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C10H11FO4S/c1-10(13,6-12)7-16(14,15)9-4-2-8(11)3-5-9/h2-6,13H,7H2,1H3
InChIKeyLMBQPVIWRSHEGZ-UHFFFAOYSA-N
MW246.26 g/mol
LogP0.55
Rot. Bonds4

About 3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanal

3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanal (PubChem CID 89391198) has the molecular formula C10H11FO4S and a molecular weight of 246.26 g/mol. Its IUPAC name is 3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanal.

Molecular Properties

Compound Name3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanal
PubChem CID89391198
Molecular FormulaC10H11FO4S
Molecular Weight246.26 g/mol
Exact Mass246.04
IUPAC Name3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanal
SMILESCC(O)(C=O)CS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C10H11FO4S/c1-10(13,6-12)7-16(14,15)9-4-2-8(11)3-5-9/h2-6,13H,7H2,1H3
InChIKeyLMBQPVIWRSHEGZ-UHFFFAOYSA-N
XLogP0.55
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanal?
The IUPAC name of 3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanal (CID 89391198) is 3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanal.
What is the SMILES notation for 3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanal?
The canonical SMILES for 3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanal is CC(O)(C=O)CS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanal?
The InChIKey is LMBQPVIWRSHEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FO4S/c1-10(13,6-12)7-16(14,15)9-4-2-8(11)3-5-9/h2-6,13H,7H2,1H3.
What are the key properties of 3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanal?
3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanal has a molecular weight of 246.26 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanal is sourced from PubChem (CID 89391198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).