[3-fluoro-1-hydroxy-1-(4-methylphenyl)sulfonylpropan-2-yl]oxymethyl acetate

C13H17FO6S — CID 67841886

IUPAC[3-fluoro-1-hydroxy-1-(4-methylphenyl)sulfonylpropan-2-yl]oxymethyl acetate
SMILESCC(=O)OCOC(CF)C(O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H17FO6S/c1-9-3-5-11(6-4-9)21(17,18)13(16)12(7-14)20-8-19-10(2)15/h3-6,12-13,16H,7-8H2,1-2H3
InChIKeySYAMJSMHENORCD-UHFFFAOYSA-N
MW320.34 g/mol
LogP0.96
Rot. Bonds7

About [3-fluoro-1-hydroxy-1-(4-methylphenyl)sulfonylpropan-2-yl]oxymethyl acetate

[3-fluoro-1-hydroxy-1-(4-methylphenyl)sulfonylpropan-2-yl]oxymethyl acetate (PubChem CID 67841886) has the molecular formula C13H17FO6S and a molecular weight of 320.34 g/mol. Its IUPAC name is [3-fluoro-1-hydroxy-1-(4-methylphenyl)sulfonylpropan-2-yl]oxymethyl acetate.

Molecular Properties

Compound Name[3-fluoro-1-hydroxy-1-(4-methylphenyl)sulfonylpropan-2-yl]oxymethyl acetate
PubChem CID67841886
Molecular FormulaC13H17FO6S
Molecular Weight320.34 g/mol
Exact Mass320.07
IUPAC Name[3-fluoro-1-hydroxy-1-(4-methylphenyl)sulfonylpropan-2-yl]oxymethyl acetate
SMILESCC(=O)OCOC(CF)C(O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H17FO6S/c1-9-3-5-11(6-4-9)21(17,18)13(16)12(7-14)20-8-19-10(2)15/h3-6,12-13,16H,7-8H2,1-2H3
InChIKeySYAMJSMHENORCD-UHFFFAOYSA-N
XLogP0.96
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-1-hydroxy-1-(4-methylphenyl)sulfonylpropan-2-yl]oxymethyl acetate?
The IUPAC name of [3-fluoro-1-hydroxy-1-(4-methylphenyl)sulfonylpropan-2-yl]oxymethyl acetate (CID 67841886) is [3-fluoro-1-hydroxy-1-(4-methylphenyl)sulfonylpropan-2-yl]oxymethyl acetate.
What is the SMILES notation for [3-fluoro-1-hydroxy-1-(4-methylphenyl)sulfonylpropan-2-yl]oxymethyl acetate?
The canonical SMILES for [3-fluoro-1-hydroxy-1-(4-methylphenyl)sulfonylpropan-2-yl]oxymethyl acetate is CC(=O)OCOC(CF)C(O)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [3-fluoro-1-hydroxy-1-(4-methylphenyl)sulfonylpropan-2-yl]oxymethyl acetate?
The InChIKey is SYAMJSMHENORCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO6S/c1-9-3-5-11(6-4-9)21(17,18)13(16)12(7-14)20-8-19-10(2)15/h3-6,12-13,16H,7-8H2,1-2H3.
What are the key properties of [3-fluoro-1-hydroxy-1-(4-methylphenyl)sulfonylpropan-2-yl]oxymethyl acetate?
[3-fluoro-1-hydroxy-1-(4-methylphenyl)sulfonylpropan-2-yl]oxymethyl acetate has a molecular weight of 320.34 g/mol, XLogP of 0.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-1-hydroxy-1-(4-methylphenyl)sulfonylpropan-2-yl]oxymethyl acetate is sourced from PubChem (CID 67841886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).