ethyl 2-[3-(3-methylsulfonyloxypropyl)phenoxy]propanoate

C15H22O6S — CID 58857421

IUPACethyl 2-[3-(3-methylsulfonyloxypropyl)phenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1cccc(CCCOS(C)(=O)=O)c1
InChIInChI=1S/C15H22O6S/c1-4-19-15(16)12(2)21-14-9-5-7-13(11-14)8-6-10-20-22(3,17)18/h5,7,9,11-12H,4,6,8,10H2,1-3H3
InChIKeyLDDZLWJBSPCWGM-UHFFFAOYSA-N
MW330.40 g/mol
LogP1.93
Rot. Bonds9

About ethyl 2-[3-(3-methylsulfonyloxypropyl)phenoxy]propanoate

ethyl 2-[3-(3-methylsulfonyloxypropyl)phenoxy]propanoate (PubChem CID 58857421) has the molecular formula C15H22O6S and a molecular weight of 330.40 g/mol. Its IUPAC name is ethyl 2-[3-(3-methylsulfonyloxypropyl)phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[3-(3-methylsulfonyloxypropyl)phenoxy]propanoate
PubChem CID58857421
Molecular FormulaC15H22O6S
Molecular Weight330.40 g/mol
Exact Mass330.11
IUPAC Nameethyl 2-[3-(3-methylsulfonyloxypropyl)phenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1cccc(CCCOS(C)(=O)=O)c1
InChIInChI=1S/C15H22O6S/c1-4-19-15(16)12(2)21-14-9-5-7-13(11-14)8-6-10-20-22(3,17)18/h5,7,9,11-12H,4,6,8,10H2,1-3H3
InChIKeyLDDZLWJBSPCWGM-UHFFFAOYSA-N
XLogP1.93
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
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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Related Compounds

(2R)-2-[3-(3-methylsulfonyloxypropyl)phenoxy]propanoic acid
CID 87488117
ethyl 2-[3-(4-methylsulfonyloxybutyl)phenoxy]acetate
CID 91385390
2-[3-(3-methylsulfonyloxypropyl)phenoxy]acetic acid
CID 87488256
2-[3-(3-phenylpropoxy)phenyl]ethyl methanesulfonate
CID 166852180
[3-(2-methylsulfonyloxyethyl)phenyl] butanoate
CID 91597775
ethyl (2R)-2-[3-[[3-(4-methoxyphenoxy)propylamino]methyl]phenoxy]propanoate
CID 70806375
tert-butyl 3-(3-methylsulfonyloxypropyl)benzoate
CID 23158729
butyl 2-(3-hydroxyphenoxy)propanoate
CID 154641842
methyl 2-[3-(2-bromoethyl)phenoxy]propanoate
CID 89264130
ethyl (2R)-2-naphthalen-2-yloxypropanoate
CID 842728
1-hexyl-3-propan-2-yloxybenzene
CID 159994008
(2R)-2-[3-[2-(4-fluorophenoxy)ethyl]phenoxy]propanamide
CID 97132336

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(3-methylsulfonyloxypropyl)phenoxy]propanoate?
The IUPAC name of ethyl 2-[3-(3-methylsulfonyloxypropyl)phenoxy]propanoate (CID 58857421) is ethyl 2-[3-(3-methylsulfonyloxypropyl)phenoxy]propanoate.
What is the SMILES notation for ethyl 2-[3-(3-methylsulfonyloxypropyl)phenoxy]propanoate?
The canonical SMILES for ethyl 2-[3-(3-methylsulfonyloxypropyl)phenoxy]propanoate is CCOC(=O)C(C)Oc1cccc(CCCOS(C)(=O)=O)c1.
What is the InChIKey of ethyl 2-[3-(3-methylsulfonyloxypropyl)phenoxy]propanoate?
The InChIKey is LDDZLWJBSPCWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O6S/c1-4-19-15(16)12(2)21-14-9-5-7-13(11-14)8-6-10-20-22(3,17)18/h5,7,9,11-12H,4,6,8,10H2,1-3H3.
What are the key properties of ethyl 2-[3-(3-methylsulfonyloxypropyl)phenoxy]propanoate?
ethyl 2-[3-(3-methylsulfonyloxypropyl)phenoxy]propanoate has a molecular weight of 330.40 g/mol, XLogP of 1.93, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(3-methylsulfonyloxypropyl)phenoxy]propanoate is sourced from PubChem (CID 58857421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).