2-[2-[2-[2-[11-(oxan-2-yloxy)undecoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate

C25H50O9S — CID 142550860

IUPAC2-[2-[2-[2-[11-(oxan-2-yloxy)undecoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCOCCOCCOCCOCCCCCCCCCCCOC1CCCCO1
InChIInChI=1S/C25H50O9S/c1-35(26,27)34-24-23-31-22-21-30-20-19-29-18-17-28-14-10-7-5-3-2-4-6-8-11-15-32-25-13-9-12-16-33-25/h25H,2-24H2,1H3
InChIKeyADTMHKYTVWLMRY-UHFFFAOYSA-N
MW526.73 g/mol
LogP4.08
Rot. Bonds26

About 2-[2-[2-[2-[11-(oxan-2-yloxy)undecoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate

2-[2-[2-[2-[11-(oxan-2-yloxy)undecoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate (PubChem CID 142550860) has the molecular formula C25H50O9S and a molecular weight of 526.73 g/mol. Its IUPAC name is 2-[2-[2-[2-[11-(oxan-2-yloxy)undecoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[2-[2-[2-[11-(oxan-2-yloxy)undecoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
PubChem CID142550860
Molecular FormulaC25H50O9S
Molecular Weight526.73 g/mol
Exact Mass526.32
IUPAC Name2-[2-[2-[2-[11-(oxan-2-yloxy)undecoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCOCCOCCOCCOCCCCCCCCCCCOC1CCCCO1
InChIInChI=1S/C25H50O9S/c1-35(26,27)34-24-23-31-22-21-30-20-19-29-18-17-28-14-10-7-5-3-2-4-6-8-11-15-32-25-13-9-12-16-33-25/h25H,2-24H2,1H3
InChIKeyADTMHKYTVWLMRY-UHFFFAOYSA-N
XLogP4.08
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.73
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

2-[5-[5-(oxan-2-yloxy)pentoxy]pentoxy]oxane
CID 155771365
6-(oxan-2-yloxy)hex-2-ynyl methanesulfonate
CID 121002580
2-[2-[3-(oxan-2-yloxy)propoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 177266304
2-[3-(2-methoxyethoxy)propoxy]oxane
CID 158704924
8-[8-(oxan-2-yloxy)octoxy]octyl 4-methylbenzenesulfonate
CID 10815638
2-octacosoxyoxane
CID 11214102
18-(oxan-2-yloxy)octadecylphosphanium iodide
CID 157231904
2-(12-bromododecoxy)oxane
CID 11078592
trimethyl-[13-(oxan-2-yloxy)tridecyl]silane
CID 86200856
Methylbis{6-[(oxan-2-yl)oxy]hexyl}silane
CID 78062562
2-(6-methylheptoxy)oxane
CID 139685112
8-(oxan-2-yloxy)octyl 4-methylbenzenesulfonate
CID 11361125

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[11-(oxan-2-yloxy)undecoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate?
The IUPAC name of 2-[2-[2-[2-[11-(oxan-2-yloxy)undecoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate (CID 142550860) is 2-[2-[2-[2-[11-(oxan-2-yloxy)undecoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate.
What is the SMILES notation for 2-[2-[2-[2-[11-(oxan-2-yloxy)undecoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate?
The canonical SMILES for 2-[2-[2-[2-[11-(oxan-2-yloxy)undecoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate is CS(=O)(=O)OCCOCCOCCOCCOCCCCCCCCCCCOC1CCCCO1.
What is the InChIKey of 2-[2-[2-[2-[11-(oxan-2-yloxy)undecoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate?
The InChIKey is ADTMHKYTVWLMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50O9S/c1-35(26,27)34-24-23-31-22-21-30-20-19-29-18-17-28-14-10-7-5-3-2-4-6-8-11-15-32-25-13-9-12-16-33-25/h25H,2-24H2,1H3.
What are the key properties of 2-[2-[2-[2-[11-(oxan-2-yloxy)undecoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate?
2-[2-[2-[2-[11-(oxan-2-yloxy)undecoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate has a molecular weight of 526.73 g/mol, XLogP of 4.08, 26 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[11-(oxan-2-yloxy)undecoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate is sourced from PubChem (CID 142550860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).