ethyl 2-[3-(4-methylsulfonyloxybutyl)phenoxy]acetate

C15H22O6S — CID 91385390

IUPACethyl 2-[3-(4-methylsulfonyloxybutyl)phenoxy]acetate
SMILESCCOC(=O)COc1cccc(CCCCOS(C)(=O)=O)c1
InChIInChI=1S/C15H22O6S/c1-3-19-15(16)12-20-14-9-6-8-13(11-14)7-4-5-10-21-22(2,17)18/h6,8-9,11H,3-5,7,10,12H2,1-2H3
InChIKeyWYGIJEVPPKSXRL-UHFFFAOYSA-N
MW330.40 g/mol
LogP1.93
Rot. Bonds10

About ethyl 2-[3-(4-methylsulfonyloxybutyl)phenoxy]acetate

ethyl 2-[3-(4-methylsulfonyloxybutyl)phenoxy]acetate (PubChem CID 91385390) has the molecular formula C15H22O6S and a molecular weight of 330.40 g/mol. Its IUPAC name is ethyl 2-[3-(4-methylsulfonyloxybutyl)phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(4-methylsulfonyloxybutyl)phenoxy]acetate
PubChem CID91385390
Molecular FormulaC15H22O6S
Molecular Weight330.40 g/mol
Exact Mass330.11
IUPAC Nameethyl 2-[3-(4-methylsulfonyloxybutyl)phenoxy]acetate
SMILESCCOC(=O)COc1cccc(CCCCOS(C)(=O)=O)c1
InChIInChI=1S/C15H22O6S/c1-3-19-15(16)12-20-14-9-6-8-13(11-14)7-4-5-10-21-22(2,17)18/h6,8-9,11H,3-5,7,10,12H2,1-2H3
InChIKeyWYGIJEVPPKSXRL-UHFFFAOYSA-N
XLogP1.93
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-methylsulfonyloxybutyl)phenoxy]acetate?
The IUPAC name of ethyl 2-[3-(4-methylsulfonyloxybutyl)phenoxy]acetate (CID 91385390) is ethyl 2-[3-(4-methylsulfonyloxybutyl)phenoxy]acetate.
What is the SMILES notation for ethyl 2-[3-(4-methylsulfonyloxybutyl)phenoxy]acetate?
The canonical SMILES for ethyl 2-[3-(4-methylsulfonyloxybutyl)phenoxy]acetate is CCOC(=O)COc1cccc(CCCCOS(C)(=O)=O)c1.
What is the InChIKey of ethyl 2-[3-(4-methylsulfonyloxybutyl)phenoxy]acetate?
The InChIKey is WYGIJEVPPKSXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O6S/c1-3-19-15(16)12-20-14-9-6-8-13(11-14)7-4-5-10-21-22(2,17)18/h6,8-9,11H,3-5,7,10,12H2,1-2H3.
What are the key properties of ethyl 2-[3-(4-methylsulfonyloxybutyl)phenoxy]acetate?
ethyl 2-[3-(4-methylsulfonyloxybutyl)phenoxy]acetate has a molecular weight of 330.40 g/mol, XLogP of 1.93, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-methylsulfonyloxybutyl)phenoxy]acetate is sourced from PubChem (CID 91385390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).