methyl 2-[2-[2-(2-methylsulfonyloxyethoxy)ethoxy]ethyl]benzoate

C15H22O7S — CID 122573177

IUPACmethyl 2-[2-[2-(2-methylsulfonyloxyethoxy)ethoxy]ethyl]benzoate
SMILESCOC(=O)c1ccccc1CCOCCOCCOS(C)(=O)=O
InChIInChI=1S/C15H22O7S/c1-19-15(16)14-6-4-3-5-13(14)7-8-20-9-10-21-11-12-22-23(2,17)18/h3-6H,7-12H2,1-2H3
InChIKeyWGKQBASRWLKKJV-UHFFFAOYSA-N
MW346.40 g/mol
LogP1.03
Rot. Bonds11

About methyl 2-[2-[2-(2-methylsulfonyloxyethoxy)ethoxy]ethyl]benzoate

methyl 2-[2-[2-(2-methylsulfonyloxyethoxy)ethoxy]ethyl]benzoate (PubChem CID 122573177) has the molecular formula C15H22O7S and a molecular weight of 346.40 g/mol. Its IUPAC name is methyl 2-[2-[2-(2-methylsulfonyloxyethoxy)ethoxy]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-[2-(2-methylsulfonyloxyethoxy)ethoxy]ethyl]benzoate
PubChem CID122573177
Molecular FormulaC15H22O7S
Molecular Weight346.40 g/mol
Exact Mass346.11
IUPAC Namemethyl 2-[2-[2-(2-methylsulfonyloxyethoxy)ethoxy]ethyl]benzoate
SMILESCOC(=O)c1ccccc1CCOCCOCCOS(C)(=O)=O
InChIInChI=1S/C15H22O7S/c1-19-15(16)14-6-4-3-5-13(14)7-8-20-9-10-21-11-12-22-23(2,17)18/h3-6H,7-12H2,1-2H3
InChIKeyWGKQBASRWLKKJV-UHFFFAOYSA-N
XLogP1.03
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 methyl 2-[2-[2-(2-methylsulfonyloxyethoxy)ethoxy]ethyl]benzoate?
The IUPAC name of methyl 2-[2-[2-(2-methylsulfonyloxyethoxy)ethoxy]ethyl]benzoate (CID 122573177) is methyl 2-[2-[2-(2-methylsulfonyloxyethoxy)ethoxy]ethyl]benzoate.
What is the SMILES notation for methyl 2-[2-[2-(2-methylsulfonyloxyethoxy)ethoxy]ethyl]benzoate?
The canonical SMILES for methyl 2-[2-[2-(2-methylsulfonyloxyethoxy)ethoxy]ethyl]benzoate is COC(=O)c1ccccc1CCOCCOCCOS(C)(=O)=O.
What is the InChIKey of methyl 2-[2-[2-(2-methylsulfonyloxyethoxy)ethoxy]ethyl]benzoate?
The InChIKey is WGKQBASRWLKKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O7S/c1-19-15(16)14-6-4-3-5-13(14)7-8-20-9-10-21-11-12-22-23(2,17)18/h3-6H,7-12H2,1-2H3.
What are the key properties of methyl 2-[2-[2-(2-methylsulfonyloxyethoxy)ethoxy]ethyl]benzoate?
methyl 2-[2-[2-(2-methylsulfonyloxyethoxy)ethoxy]ethyl]benzoate has a molecular weight of 346.40 g/mol, XLogP of 1.03, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-(2-methylsulfonyloxyethoxy)ethoxy]ethyl]benzoate is sourced from PubChem (CID 122573177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).