ethyl 3-[6-(2-methylsulfonyloxyethyl)-1,3-benzodioxol-5-yl]propanoate

C15H20O7S — CID 19001696

IUPACethyl 3-[6-(2-methylsulfonyloxyethyl)-1,3-benzodioxol-5-yl]propanoate
SMILESCCOC(=O)CCc1cc2c(cc1CCOS(C)(=O)=O)OCO2
InChIInChI=1S/C15H20O7S/c1-3-19-15(16)5-4-11-8-13-14(21-10-20-13)9-12(11)6-7-22-23(2,17)18/h8-9H,3-7,10H2,1-2H3
InChIKeyHWILBONXCRSXAU-UHFFFAOYSA-N
MW344.39 g/mol
LogP1.43
Rot. Bonds8

About ethyl 3-[6-(2-methylsulfonyloxyethyl)-1,3-benzodioxol-5-yl]propanoate

ethyl 3-[6-(2-methylsulfonyloxyethyl)-1,3-benzodioxol-5-yl]propanoate (PubChem CID 19001696) has the molecular formula C15H20O7S and a molecular weight of 344.39 g/mol. Its IUPAC name is ethyl 3-[6-(2-methylsulfonyloxyethyl)-1,3-benzodioxol-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[6-(2-methylsulfonyloxyethyl)-1,3-benzodioxol-5-yl]propanoate
PubChem CID19001696
Molecular FormulaC15H20O7S
Molecular Weight344.39 g/mol
Exact Mass344.09
IUPAC Nameethyl 3-[6-(2-methylsulfonyloxyethyl)-1,3-benzodioxol-5-yl]propanoate
SMILESCCOC(=O)CCc1cc2c(cc1CCOS(C)(=O)=O)OCO2
InChIInChI=1S/C15H20O7S/c1-3-19-15(16)5-4-11-8-13-14(21-10-20-13)9-12(11)6-7-22-23(2,17)18/h8-9H,3-7,10H2,1-2H3
InChIKeyHWILBONXCRSXAU-UHFFFAOYSA-N
XLogP1.43
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 3-[6-(2-methylsulfonyloxyethyl)-1,3-benzodioxol-5-yl]propanoate?
The IUPAC name of ethyl 3-[6-(2-methylsulfonyloxyethyl)-1,3-benzodioxol-5-yl]propanoate (CID 19001696) is ethyl 3-[6-(2-methylsulfonyloxyethyl)-1,3-benzodioxol-5-yl]propanoate.
What is the SMILES notation for ethyl 3-[6-(2-methylsulfonyloxyethyl)-1,3-benzodioxol-5-yl]propanoate?
The canonical SMILES for ethyl 3-[6-(2-methylsulfonyloxyethyl)-1,3-benzodioxol-5-yl]propanoate is CCOC(=O)CCc1cc2c(cc1CCOS(C)(=O)=O)OCO2.
What is the InChIKey of ethyl 3-[6-(2-methylsulfonyloxyethyl)-1,3-benzodioxol-5-yl]propanoate?
The InChIKey is HWILBONXCRSXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O7S/c1-3-19-15(16)5-4-11-8-13-14(21-10-20-13)9-12(11)6-7-22-23(2,17)18/h8-9H,3-7,10H2,1-2H3.
What are the key properties of ethyl 3-[6-(2-methylsulfonyloxyethyl)-1,3-benzodioxol-5-yl]propanoate?
ethyl 3-[6-(2-methylsulfonyloxyethyl)-1,3-benzodioxol-5-yl]propanoate has a molecular weight of 344.39 g/mol, XLogP of 1.43, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[6-(2-methylsulfonyloxyethyl)-1,3-benzodioxol-5-yl]propanoate is sourced from PubChem (CID 19001696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).