ethyl 2-[2-(2-benzylsulfonyloxyethoxy)ethoxy]acetate

C15H22O7S — CID 141499088

IUPACethyl 2-[2-(2-benzylsulfonyloxyethoxy)ethoxy]acetate
SMILESCCOC(=O)COCCOCCOS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C15H22O7S/c1-2-21-15(16)12-20-9-8-19-10-11-22-23(17,18)13-14-6-4-3-5-7-14/h3-7H,2,8-13H2,1H3
InChIKeyAQPAGAFHNHQQIN-UHFFFAOYSA-N
MW346.40 g/mol
LogP1.13
Rot. Bonds12

About ethyl 2-[2-(2-benzylsulfonyloxyethoxy)ethoxy]acetate

ethyl 2-[2-(2-benzylsulfonyloxyethoxy)ethoxy]acetate (PubChem CID 141499088) has the molecular formula C15H22O7S and a molecular weight of 346.40 g/mol. Its IUPAC name is ethyl 2-[2-(2-benzylsulfonyloxyethoxy)ethoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(2-benzylsulfonyloxyethoxy)ethoxy]acetate
PubChem CID141499088
Molecular FormulaC15H22O7S
Molecular Weight346.40 g/mol
Exact Mass346.11
IUPAC Nameethyl 2-[2-(2-benzylsulfonyloxyethoxy)ethoxy]acetate
SMILESCCOC(=O)COCCOCCOS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C15H22O7S/c1-2-21-15(16)12-20-9-8-19-10-11-22-23(17,18)13-14-6-4-3-5-7-14/h3-7H,2,8-13H2,1H3
InChIKeyAQPAGAFHNHQQIN-UHFFFAOYSA-N
XLogP1.13
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 51.13
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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Related Compounds

tert-butyl 2-[2-[2-[2-(2-benzylsulfonyloxyethoxy)ethoxy]ethoxy]ethoxy]acetate
CID 153375811
2-(2-phenylmethoxyethoxy)ethyl phenylmethanesulfonate
CID 71344720
ethyl 2-[2-(3,3-difluoro-5-phenylmethoxypentoxy)ethoxy]acetate
CID 138693919
2-[2-(carboxymethoxy)ethoxy]acetic acid;2-[2-(2-oxo-2-phenylmethoxyethoxy)ethoxy]acetic acid
CID 158939829
ethyl 2-[benzylsulfonyl(propan-2-yl)amino]acetate
CID 14879144
ethyl 2-(benzylsulfonyloxymethyl)cyclopropane-1-carboxylate
CID 156778715
ethyl 2-[benzyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 5235503
benzene;ethyl 2-ethoxyacetate
CID 174867683
benzylsulfonyl acetate
CID 18539477
ethyl 2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 91696590
ethyl 2-phenylacetate
CID 7590
ethyl 2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]acetate
CID 22471885

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-benzylsulfonyloxyethoxy)ethoxy]acetate?
The IUPAC name of ethyl 2-[2-(2-benzylsulfonyloxyethoxy)ethoxy]acetate (CID 141499088) is ethyl 2-[2-(2-benzylsulfonyloxyethoxy)ethoxy]acetate.
What is the SMILES notation for ethyl 2-[2-(2-benzylsulfonyloxyethoxy)ethoxy]acetate?
The canonical SMILES for ethyl 2-[2-(2-benzylsulfonyloxyethoxy)ethoxy]acetate is CCOC(=O)COCCOCCOS(=O)(=O)Cc1ccccc1.
What is the InChIKey of ethyl 2-[2-(2-benzylsulfonyloxyethoxy)ethoxy]acetate?
The InChIKey is AQPAGAFHNHQQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O7S/c1-2-21-15(16)12-20-9-8-19-10-11-22-23(17,18)13-14-6-4-3-5-7-14/h3-7H,2,8-13H2,1H3.
What are the key properties of ethyl 2-[2-(2-benzylsulfonyloxyethoxy)ethoxy]acetate?
ethyl 2-[2-(2-benzylsulfonyloxyethoxy)ethoxy]acetate has a molecular weight of 346.40 g/mol, XLogP of 1.13, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-benzylsulfonyloxyethoxy)ethoxy]acetate is sourced from PubChem (CID 141499088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).