2-[2-[2-(2-propylsulfonyloxyethoxy)ethoxy]ethoxy]ethyl propane-1-sulfonate

C14H30O9S2 — CID 150811403

IUPAC2-[2-[2-(2-propylsulfonyloxyethoxy)ethoxy]ethoxy]ethyl propane-1-sulfonate
SMILESCCCS(=O)(=O)OCCOCCOCCOCCOS(=O)(=O)CCC
InChIInChI=1S/C14H30O9S2/c1-3-13-24(15,16)22-11-9-20-7-5-19-6-8-21-10-12-23-25(17,18)14-4-2/h3-14H2,1-2H3
InChIKeyKHYWVZQGIHGHRI-UHFFFAOYSA-N
MW406.52 g/mol
LogP0.55
Rot. Bonds18

About 2-[2-[2-(2-propylsulfonyloxyethoxy)ethoxy]ethoxy]ethyl propane-1-sulfonate

2-[2-[2-(2-propylsulfonyloxyethoxy)ethoxy]ethoxy]ethyl propane-1-sulfonate (PubChem CID 150811403) has the molecular formula C14H30O9S2 and a molecular weight of 406.52 g/mol. Its IUPAC name is 2-[2-[2-(2-propylsulfonyloxyethoxy)ethoxy]ethoxy]ethyl propane-1-sulfonate.

Molecular Properties

Compound Name2-[2-[2-(2-propylsulfonyloxyethoxy)ethoxy]ethoxy]ethyl propane-1-sulfonate
PubChem CID150811403
Molecular FormulaC14H30O9S2
Molecular Weight406.52 g/mol
Exact Mass406.13
IUPAC Name2-[2-[2-(2-propylsulfonyloxyethoxy)ethoxy]ethoxy]ethyl propane-1-sulfonate
SMILESCCCS(=O)(=O)OCCOCCOCCOCCOS(=O)(=O)CCC
InChIInChI=1S/C14H30O9S2/c1-3-13-24(15,16)22-11-9-20-7-5-19-6-8-21-10-12-23-25(17,18)14-4-2/h3-14H2,1-2H3
InChIKeyKHYWVZQGIHGHRI-UHFFFAOYSA-N
XLogP0.55
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 50.55
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-(2-hydroxyethoxy)ethyl butane-1-sulfonate
CID 154161522
octyl propane-1-sulfonate
CID 19702367
2-(2-butoxyethoxy)ethyl ethanesulfonate
CID 139845349
CID 175973653
CID 175973653
naphthalene;propyl propane-1-sulfonate
CID 174580262
2-(2-hydroxyethoxy)ethoxy propane-1-sulfonate
CID 23194496
propyl butane-1-sulfonate
CID 12843900
propylsulfonyl propane-1-sulfonate
CID 11031687
butyl pentane-1-sulfonate
CID 87956203
propyl 2-aminoethanesulfonate
CID 54028272
hexadecyl octane-1-sulfonate
CID 172859291
tridecyl tridecane-1-sulfonate
CID 123645713

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-propylsulfonyloxyethoxy)ethoxy]ethoxy]ethyl propane-1-sulfonate?
The IUPAC name of 2-[2-[2-(2-propylsulfonyloxyethoxy)ethoxy]ethoxy]ethyl propane-1-sulfonate (CID 150811403) is 2-[2-[2-(2-propylsulfonyloxyethoxy)ethoxy]ethoxy]ethyl propane-1-sulfonate.
What is the SMILES notation for 2-[2-[2-(2-propylsulfonyloxyethoxy)ethoxy]ethoxy]ethyl propane-1-sulfonate?
The canonical SMILES for 2-[2-[2-(2-propylsulfonyloxyethoxy)ethoxy]ethoxy]ethyl propane-1-sulfonate is CCCS(=O)(=O)OCCOCCOCCOCCOS(=O)(=O)CCC.
What is the InChIKey of 2-[2-[2-(2-propylsulfonyloxyethoxy)ethoxy]ethoxy]ethyl propane-1-sulfonate?
The InChIKey is KHYWVZQGIHGHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O9S2/c1-3-13-24(15,16)22-11-9-20-7-5-19-6-8-21-10-12-23-25(17,18)14-4-2/h3-14H2,1-2H3.
What are the key properties of 2-[2-[2-(2-propylsulfonyloxyethoxy)ethoxy]ethoxy]ethyl propane-1-sulfonate?
2-[2-[2-(2-propylsulfonyloxyethoxy)ethoxy]ethoxy]ethyl propane-1-sulfonate has a molecular weight of 406.52 g/mol, XLogP of 0.55, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-propylsulfonyloxyethoxy)ethoxy]ethoxy]ethyl propane-1-sulfonate is sourced from PubChem (CID 150811403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).