[2-(2,4-difluorophenyl)-2-hydroxy-3-methylsulfonyloxypropyl] propanoate

C13H16F2O6S — CID 18798634

IUPAC[2-(2,4-difluorophenyl)-2-hydroxy-3-methylsulfonyloxypropyl] propanoate
SMILESCCC(=O)OCC(O)(COS(C)(=O)=O)c1ccc(F)cc1F
InChIInChI=1S/C13H16F2O6S/c1-3-12(16)20-7-13(17,8-21-22(2,18)19)10-5-4-9(14)6-11(10)15/h4-6,17H,3,7-8H2,1-2H3
InChIKeyCQDKFLOGOVKSJG-UHFFFAOYSA-N
MW338.33 g/mol
LogP1.08
Rot. Bonds7

About [2-(2,4-difluorophenyl)-2-hydroxy-3-methylsulfonyloxypropyl] propanoate

[2-(2,4-difluorophenyl)-2-hydroxy-3-methylsulfonyloxypropyl] propanoate (PubChem CID 18798634) has the molecular formula C13H16F2O6S and a molecular weight of 338.33 g/mol. Its IUPAC name is [2-(2,4-difluorophenyl)-2-hydroxy-3-methylsulfonyloxypropyl] propanoate.

Molecular Properties

Compound Name[2-(2,4-difluorophenyl)-2-hydroxy-3-methylsulfonyloxypropyl] propanoate
PubChem CID18798634
Molecular FormulaC13H16F2O6S
Molecular Weight338.33 g/mol
Exact Mass338.06
IUPAC Name[2-(2,4-difluorophenyl)-2-hydroxy-3-methylsulfonyloxypropyl] propanoate
SMILESCCC(=O)OCC(O)(COS(C)(=O)=O)c1ccc(F)cc1F
InChIInChI=1S/C13H16F2O6S/c1-3-12(16)20-7-13(17,8-21-22(2,18)19)10-5-4-9(14)6-11(10)15/h4-6,17H,3,7-8H2,1-2H3
InChIKeyCQDKFLOGOVKSJG-UHFFFAOYSA-N
XLogP1.08
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluorophenyl)-2-hydroxy-3-methylsulfonyloxypropyl] propanoate?
The IUPAC name of [2-(2,4-difluorophenyl)-2-hydroxy-3-methylsulfonyloxypropyl] propanoate (CID 18798634) is [2-(2,4-difluorophenyl)-2-hydroxy-3-methylsulfonyloxypropyl] propanoate.
What is the SMILES notation for [2-(2,4-difluorophenyl)-2-hydroxy-3-methylsulfonyloxypropyl] propanoate?
The canonical SMILES for [2-(2,4-difluorophenyl)-2-hydroxy-3-methylsulfonyloxypropyl] propanoate is CCC(=O)OCC(O)(COS(C)(=O)=O)c1ccc(F)cc1F.
What is the InChIKey of [2-(2,4-difluorophenyl)-2-hydroxy-3-methylsulfonyloxypropyl] propanoate?
The InChIKey is CQDKFLOGOVKSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O6S/c1-3-12(16)20-7-13(17,8-21-22(2,18)19)10-5-4-9(14)6-11(10)15/h4-6,17H,3,7-8H2,1-2H3.
What are the key properties of [2-(2,4-difluorophenyl)-2-hydroxy-3-methylsulfonyloxypropyl] propanoate?
[2-(2,4-difluorophenyl)-2-hydroxy-3-methylsulfonyloxypropyl] propanoate has a molecular weight of 338.33 g/mol, XLogP of 1.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-difluorophenyl)-2-hydroxy-3-methylsulfonyloxypropyl] propanoate is sourced from PubChem (CID 18798634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).