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

C14H18F2O6S — CID 18798627

IUPAC[2-(2,4-difluorophenyl)-2-hydroxy-3-methylsulfonyloxypropyl] butanoate
SMILESCCCC(=O)OCC(O)(COS(C)(=O)=O)c1ccc(F)cc1F
InChIInChI=1S/C14H18F2O6S/c1-3-4-13(17)21-8-14(18,9-22-23(2,19)20)11-6-5-10(15)7-12(11)16/h5-7,18H,3-4,8-9H2,1-2H3
InChIKeySZZSJLYMFJIZLB-UHFFFAOYSA-N
MW352.36 g/mol
LogP1.47
Rot. Bonds8

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

[2-(2,4-difluorophenyl)-2-hydroxy-3-methylsulfonyloxypropyl] butanoate (PubChem CID 18798627) has the molecular formula C14H18F2O6S and a molecular weight of 352.36 g/mol. Its IUPAC name is [2-(2,4-difluorophenyl)-2-hydroxy-3-methylsulfonyloxypropyl] butanoate.

Molecular Properties

Compound Name[2-(2,4-difluorophenyl)-2-hydroxy-3-methylsulfonyloxypropyl] butanoate
PubChem CID18798627
Molecular FormulaC14H18F2O6S
Molecular Weight352.36 g/mol
Exact Mass352.08
IUPAC Name[2-(2,4-difluorophenyl)-2-hydroxy-3-methylsulfonyloxypropyl] butanoate
SMILESCCCC(=O)OCC(O)(COS(C)(=O)=O)c1ccc(F)cc1F
InChIInChI=1S/C14H18F2O6S/c1-3-4-13(17)21-8-14(18,9-22-23(2,19)20)11-6-5-10(15)7-12(11)16/h5-7,18H,3-4,8-9H2,1-2H3
InChIKeySZZSJLYMFJIZLB-UHFFFAOYSA-N
XLogP1.47
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 51.47
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] butanoate?
The IUPAC name of [2-(2,4-difluorophenyl)-2-hydroxy-3-methylsulfonyloxypropyl] butanoate (CID 18798627) is [2-(2,4-difluorophenyl)-2-hydroxy-3-methylsulfonyloxypropyl] butanoate.
What is the SMILES notation for [2-(2,4-difluorophenyl)-2-hydroxy-3-methylsulfonyloxypropyl] butanoate?
The canonical SMILES for [2-(2,4-difluorophenyl)-2-hydroxy-3-methylsulfonyloxypropyl] butanoate is CCCC(=O)OCC(O)(COS(C)(=O)=O)c1ccc(F)cc1F.
What is the InChIKey of [2-(2,4-difluorophenyl)-2-hydroxy-3-methylsulfonyloxypropyl] butanoate?
The InChIKey is SZZSJLYMFJIZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2O6S/c1-3-4-13(17)21-8-14(18,9-22-23(2,19)20)11-6-5-10(15)7-12(11)16/h5-7,18H,3-4,8-9H2,1-2H3.
What are the key properties of [2-(2,4-difluorophenyl)-2-hydroxy-3-methylsulfonyloxypropyl] butanoate?
[2-(2,4-difluorophenyl)-2-hydroxy-3-methylsulfonyloxypropyl] butanoate has a molecular weight of 352.36 g/mol, XLogP of 1.47, 8 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] butanoate is sourced from PubChem (CID 18798627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).