[3-(2-methylsulfonyloxyethyl)phenyl] butanoate

C13H18O5S — CID 91597775

IUPAC[3-(2-methylsulfonyloxyethyl)phenyl] butanoate
SMILESCCCC(=O)Oc1cccc(CCOS(C)(=O)=O)c1
InChIInChI=1S/C13H18O5S/c1-3-5-13(14)18-12-7-4-6-11(10-12)8-9-17-19(2,15)16/h4,6-7,10H,3,5,8-9H2,1-2H3
InChIKeyWGXHXOBBKXLNQK-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.91
Rot. Bonds7

About [3-(2-methylsulfonyloxyethyl)phenyl] butanoate

[3-(2-methylsulfonyloxyethyl)phenyl] butanoate (PubChem CID 91597775) has the molecular formula C13H18O5S and a molecular weight of 286.35 g/mol. Its IUPAC name is [3-(2-methylsulfonyloxyethyl)phenyl] butanoate.

Molecular Properties

Compound Name[3-(2-methylsulfonyloxyethyl)phenyl] butanoate
PubChem CID91597775
Molecular FormulaC13H18O5S
Molecular Weight286.35 g/mol
Exact Mass286.09
IUPAC Name[3-(2-methylsulfonyloxyethyl)phenyl] butanoate
SMILESCCCC(=O)Oc1cccc(CCOS(C)(=O)=O)c1
InChIInChI=1S/C13H18O5S/c1-3-5-13(14)18-12-7-4-6-11(10-12)8-9-17-19(2,15)16/h4,6-7,10H,3,5,8-9H2,1-2H3
InChIKeyWGXHXOBBKXLNQK-UHFFFAOYSA-N
XLogP1.91
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3-phenylpropoxy)phenyl]ethyl methanesulfonate
CID 166852180
(3-pentylphenyl) octanoate;hydrobromide
CID 174977807
ethyl 2-[3-(3-methylsulfonyloxypropyl)phenoxy]propanoate
CID 58857421
(3-iodophenyl) butanoate
CID 613173
ethyl 2-[3-(4-methylsulfonyloxybutyl)phenoxy]acetate
CID 91385390
[3-(hydroxymethyl)phenyl] pentanoate
CID 156905609
2-[3-(3-methylsulfonyloxypropyl)phenoxy]acetic acid
CID 87488256
phenyl 3-(3-butoxycarbonyloxyphenyl)propanoate
CID 174801424
(3-ethylphenyl) nonanoate
CID 91711448
phenyl butanoate
CID 20354
(3-propylphenyl) acetate
CID 44589271
(2R)-2-[3-(3-methylsulfonyloxypropyl)phenoxy]propanoic acid
CID 87488117

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylsulfonyloxyethyl)phenyl] butanoate?
The IUPAC name of [3-(2-methylsulfonyloxyethyl)phenyl] butanoate (CID 91597775) is [3-(2-methylsulfonyloxyethyl)phenyl] butanoate.
What is the SMILES notation for [3-(2-methylsulfonyloxyethyl)phenyl] butanoate?
The canonical SMILES for [3-(2-methylsulfonyloxyethyl)phenyl] butanoate is CCCC(=O)Oc1cccc(CCOS(C)(=O)=O)c1.
What is the InChIKey of [3-(2-methylsulfonyloxyethyl)phenyl] butanoate?
The InChIKey is WGXHXOBBKXLNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5S/c1-3-5-13(14)18-12-7-4-6-11(10-12)8-9-17-19(2,15)16/h4,6-7,10H,3,5,8-9H2,1-2H3.
What are the key properties of [3-(2-methylsulfonyloxyethyl)phenyl] butanoate?
[3-(2-methylsulfonyloxyethyl)phenyl] butanoate has a molecular weight of 286.35 g/mol, XLogP of 1.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylsulfonyloxyethyl)phenyl] butanoate is sourced from PubChem (CID 91597775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).