ethyl 2-fluoro-3-(4-methylphenyl)sulfonyloxypropanoate

C12H15FO5S — CID 15576981

IUPACethyl 2-fluoro-3-(4-methylphenyl)sulfonyloxypropanoate
SMILESCCOC(=O)C(F)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H15FO5S/c1-3-17-12(14)11(13)8-18-19(15,16)10-6-4-9(2)5-7-10/h4-7,11H,3,8H2,1-2H3
InChIKeyHWKSTZJDFPNMMW-UHFFFAOYSA-N
MW290.31 g/mol
LogP1.60
Rot. Bonds6

About ethyl 2-fluoro-3-(4-methylphenyl)sulfonyloxypropanoate

ethyl 2-fluoro-3-(4-methylphenyl)sulfonyloxypropanoate (PubChem CID 15576981) has the molecular formula C12H15FO5S and a molecular weight of 290.31 g/mol. Its IUPAC name is ethyl 2-fluoro-3-(4-methylphenyl)sulfonyloxypropanoate.

Molecular Properties

Compound Nameethyl 2-fluoro-3-(4-methylphenyl)sulfonyloxypropanoate
PubChem CID15576981
Molecular FormulaC12H15FO5S
Molecular Weight290.31 g/mol
Exact Mass290.06
IUPAC Nameethyl 2-fluoro-3-(4-methylphenyl)sulfonyloxypropanoate
SMILESCCOC(=O)C(F)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H15FO5S/c1-3-17-12(14)11(13)8-18-19(15,16)10-6-4-9(2)5-7-10/h4-7,11H,3,8H2,1-2H3
InChIKeyHWKSTZJDFPNMMW-UHFFFAOYSA-N
XLogP1.60
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl 2-fluoro-3-(4-methylphenyl)sulfonyloxypropanoate?
The IUPAC name of ethyl 2-fluoro-3-(4-methylphenyl)sulfonyloxypropanoate (CID 15576981) is ethyl 2-fluoro-3-(4-methylphenyl)sulfonyloxypropanoate.
What is the SMILES notation for ethyl 2-fluoro-3-(4-methylphenyl)sulfonyloxypropanoate?
The canonical SMILES for ethyl 2-fluoro-3-(4-methylphenyl)sulfonyloxypropanoate is CCOC(=O)C(F)COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-fluoro-3-(4-methylphenyl)sulfonyloxypropanoate?
The InChIKey is HWKSTZJDFPNMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO5S/c1-3-17-12(14)11(13)8-18-19(15,16)10-6-4-9(2)5-7-10/h4-7,11H,3,8H2,1-2H3.
What are the key properties of ethyl 2-fluoro-3-(4-methylphenyl)sulfonyloxypropanoate?
ethyl 2-fluoro-3-(4-methylphenyl)sulfonyloxypropanoate has a molecular weight of 290.31 g/mol, XLogP of 1.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-3-(4-methylphenyl)sulfonyloxypropanoate is sourced from PubChem (CID 15576981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).