2-(2,2-dimethoxyethoxy)ethyl 4-methylbenzenesulfonate

C13H20O6S — CID 156866600

IUPAC2-(2,2-dimethoxyethoxy)ethyl 4-methylbenzenesulfonate
SMILESCOC(COCCOS(=O)(=O)c1ccc(C)cc1)OC
InChIInChI=1S/C13H20O6S/c1-11-4-6-12(7-5-11)20(14,15)19-9-8-18-10-13(16-2)17-3/h4-7,13H,8-10H2,1-3H3
InChIKeyJXKQNDYXYFDEHS-UHFFFAOYSA-N
MW304.36 g/mol
LogP1.34
Rot. Bonds9

About 2-(2,2-dimethoxyethoxy)ethyl 4-methylbenzenesulfonate

2-(2,2-dimethoxyethoxy)ethyl 4-methylbenzenesulfonate (PubChem CID 156866600) has the molecular formula C13H20O6S and a molecular weight of 304.36 g/mol. Its IUPAC name is 2-(2,2-dimethoxyethoxy)ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(2,2-dimethoxyethoxy)ethyl 4-methylbenzenesulfonate
PubChem CID156866600
Molecular FormulaC13H20O6S
Molecular Weight304.36 g/mol
Exact Mass304.10
IUPAC Name2-(2,2-dimethoxyethoxy)ethyl 4-methylbenzenesulfonate
SMILESCOC(COCCOS(=O)(=O)c1ccc(C)cc1)OC
InChIInChI=1S/C13H20O6S/c1-11-4-6-12(7-5-11)20(14,15)19-9-8-18-10-13(16-2)17-3/h4-7,13H,8-10H2,1-3H3
InChIKeyJXKQNDYXYFDEHS-UHFFFAOYSA-N
XLogP1.34
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2,2-dimethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 166148298
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 123132120
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
2-(2-methoxyethoxy)ethyl 4-methylbenzenesulfonate;molecular nitrogen
CID 171517527
2-(2-hydroxyethoxy)ethanol;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate
CID 159030358
2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol;2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 161353449
2-[2-benzyl-3-[2-(4-methylphenyl)sulfonyloxyethoxy]propoxy]ethyl 4-methylbenzenesulfonate
CID 15150266
2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethylamino]ethoxy]ethyl 4-methylbenzenesulfonate
CID 15760434
2-[2-[2-(4-methylphenyl)sulfonylethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 3123163
2-[2-[[3,5-bis[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxymethyl]phenyl]methoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 10328359
2-[(2S)-2-phenylmethoxypropoxy]ethyl 4-methylbenzenesulfonate
CID 165127866
2-[2-[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 170395974

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethoxyethoxy)ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-(2,2-dimethoxyethoxy)ethyl 4-methylbenzenesulfonate (CID 156866600) is 2-(2,2-dimethoxyethoxy)ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-(2,2-dimethoxyethoxy)ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-(2,2-dimethoxyethoxy)ethyl 4-methylbenzenesulfonate is COC(COCCOS(=O)(=O)c1ccc(C)cc1)OC.
What is the InChIKey of 2-(2,2-dimethoxyethoxy)ethyl 4-methylbenzenesulfonate?
The InChIKey is JXKQNDYXYFDEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O6S/c1-11-4-6-12(7-5-11)20(14,15)19-9-8-18-10-13(16-2)17-3/h4-7,13H,8-10H2,1-3H3.
What are the key properties of 2-(2,2-dimethoxyethoxy)ethyl 4-methylbenzenesulfonate?
2-(2,2-dimethoxyethoxy)ethyl 4-methylbenzenesulfonate has a molecular weight of 304.36 g/mol, XLogP of 1.34, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethoxyethoxy)ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 156866600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).