2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate

C18H28O7S — CID 10500486

IUPAC2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOCCOCCOC2CCCCO2)cc1
InChIInChI=1S/C18H28O7S/c1-16-5-7-17(8-6-16)26(19,20)25-15-13-22-11-10-21-12-14-24-18-4-2-3-9-23-18/h5-8,18H,2-4,9-15H2,1H3
InChIKeyIUELZZOCOJFXRF-UHFFFAOYSA-N
MW388.48 g/mol
LogP2.28
Rot. Bonds12

About 2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate

2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 10500486) has the molecular formula C18H28O7S and a molecular weight of 388.48 g/mol. Its IUPAC name is 2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
PubChem CID10500486
Molecular FormulaC18H28O7S
Molecular Weight388.48 g/mol
Exact Mass388.16
IUPAC Name2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOCCOCCOC2CCCCO2)cc1
InChIInChI=1S/C18H28O7S/c1-16-5-7-17(8-6-16)26(19,20)25-15-13-22-11-10-21-12-14-24-18-4-2-3-9-23-18/h5-8,18H,2-4,9-15H2,1H3
InChIKeyIUELZZOCOJFXRF-UHFFFAOYSA-N
XLogP2.28
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 52.28
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 2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate (CID 10500486) is 2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOCCOCCOC2CCCCO2)cc1.
What is the InChIKey of 2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
The InChIKey is IUELZZOCOJFXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O7S/c1-16-5-7-17(8-6-16)26(19,20)25-15-13-22-11-10-21-12-14-24-18-4-2-3-9-23-18/h5-8,18H,2-4,9-15H2,1H3.
What are the key properties of 2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 388.48 g/mol, XLogP of 2.28, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 10500486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).