2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate

C15H24O7S — CID 13456094

IUPAC2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOCCOCCOCCO)cc1
InChIInChI=1S/C15H24O7S/c1-14-2-4-15(5-3-14)23(17,18)22-13-12-21-11-10-20-9-8-19-7-6-16/h2-5,16H,6-13H2,1H3
InChIKeyFGDJUEZBMFELRW-UHFFFAOYSA-N
MW348.42 g/mol
LogP0.74
Rot. Bonds13

About 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate

2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 13456094) has the molecular formula C15H24O7S and a molecular weight of 348.42 g/mol. Its IUPAC name is 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
PubChem CID13456094
Molecular FormulaC15H24O7S
Molecular Weight348.42 g/mol
Exact Mass348.12
IUPAC Name2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOCCOCCOCCO)cc1
InChIInChI=1S/C15H24O7S/c1-14-2-4-15(5-3-14)23(17,18)22-13-12-21-11-10-20-9-8-19-7-6-16/h2-5,16H,6-13H2,1H3
InChIKeyFGDJUEZBMFELRW-UHFFFAOYSA-N
XLogP0.74
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 50.74
H-Bond Donors ≤ 51
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 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate (CID 13456094) is 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOCCOCCOCCO)cc1.
What is the InChIKey of 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
The InChIKey is FGDJUEZBMFELRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O7S/c1-14-2-4-15(5-3-14)23(17,18)22-13-12-21-11-10-20-9-8-19-7-6-16/h2-5,16H,6-13H2,1H3.
What are the key properties of 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 348.42 g/mol, XLogP of 0.74, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 13456094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).