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

C12H14F2O6S — CID 18798623

IUPAC[2-(2,4-difluorophenyl)-2-hydroxy-3-methylsulfonyloxypropyl] acetate
SMILESCC(=O)OCC(O)(COS(C)(=O)=O)c1ccc(F)cc1F
InChIInChI=1S/C12H14F2O6S/c1-8(15)19-6-12(16,7-20-21(2,17)18)10-4-3-9(13)5-11(10)14/h3-5,16H,6-7H2,1-2H3
InChIKeyXCPXDPNTUWGJDT-UHFFFAOYSA-N
MW324.30 g/mol
LogP0.69
Rot. Bonds6

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

[2-(2,4-difluorophenyl)-2-hydroxy-3-methylsulfonyloxypropyl] acetate (PubChem CID 18798623) has the molecular formula C12H14F2O6S and a molecular weight of 324.30 g/mol. Its IUPAC name is [2-(2,4-difluorophenyl)-2-hydroxy-3-methylsulfonyloxypropyl] acetate.

Molecular Properties

Compound Name[2-(2,4-difluorophenyl)-2-hydroxy-3-methylsulfonyloxypropyl] acetate
PubChem CID18798623
Molecular FormulaC12H14F2O6S
Molecular Weight324.30 g/mol
Exact Mass324.05
IUPAC Name[2-(2,4-difluorophenyl)-2-hydroxy-3-methylsulfonyloxypropyl] acetate
SMILESCC(=O)OCC(O)(COS(C)(=O)=O)c1ccc(F)cc1F
InChIInChI=1S/C12H14F2O6S/c1-8(15)19-6-12(16,7-20-21(2,17)18)10-4-3-9(13)5-11(10)14/h3-5,16H,6-7H2,1-2H3
InChIKeyXCPXDPNTUWGJDT-UHFFFAOYSA-N
XLogP0.69
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 50.69
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] acetate?
The IUPAC name of [2-(2,4-difluorophenyl)-2-hydroxy-3-methylsulfonyloxypropyl] acetate (CID 18798623) is [2-(2,4-difluorophenyl)-2-hydroxy-3-methylsulfonyloxypropyl] acetate.
What is the SMILES notation for [2-(2,4-difluorophenyl)-2-hydroxy-3-methylsulfonyloxypropyl] acetate?
The canonical SMILES for [2-(2,4-difluorophenyl)-2-hydroxy-3-methylsulfonyloxypropyl] acetate is CC(=O)OCC(O)(COS(C)(=O)=O)c1ccc(F)cc1F.
What is the InChIKey of [2-(2,4-difluorophenyl)-2-hydroxy-3-methylsulfonyloxypropyl] acetate?
The InChIKey is XCPXDPNTUWGJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O6S/c1-8(15)19-6-12(16,7-20-21(2,17)18)10-4-3-9(13)5-11(10)14/h3-5,16H,6-7H2,1-2H3.
What are the key properties of [2-(2,4-difluorophenyl)-2-hydroxy-3-methylsulfonyloxypropyl] acetate?
[2-(2,4-difluorophenyl)-2-hydroxy-3-methylsulfonyloxypropyl] acetate has a molecular weight of 324.30 g/mol, XLogP of 0.69, 6 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] acetate is sourced from PubChem (CID 18798623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).