bis[3-(2-butoxyethoxy)propyl] sulfate

C18H38O8S — CID 139845241

IUPACbis[3-(2-butoxyethoxy)propyl] sulfate
SMILESCCCCOCCOCCCOS(=O)(=O)OCCCOCCOCCCC
InChIInChI=1S/C18H38O8S/c1-3-5-9-21-15-17-23-11-7-13-25-27(19,20)26-14-8-12-24-18-16-22-10-6-4-2/h3-18H2,1-2H3
InChIKeyCTZHIUCCIYKFIZ-UHFFFAOYSA-N
MW414.56 g/mol
LogP2.71
Rot. Bonds22

About bis[3-(2-butoxyethoxy)propyl] sulfate

bis[3-(2-butoxyethoxy)propyl] sulfate (PubChem CID 139845241) has the molecular formula C18H38O8S and a molecular weight of 414.56 g/mol. Its IUPAC name is bis[3-(2-butoxyethoxy)propyl] sulfate.

Molecular Properties

Compound Namebis[3-(2-butoxyethoxy)propyl] sulfate
PubChem CID139845241
Molecular FormulaC18H38O8S
Molecular Weight414.56 g/mol
Exact Mass414.23
IUPAC Namebis[3-(2-butoxyethoxy)propyl] sulfate
SMILESCCCCOCCOCCCOS(=O)(=O)OCCCOCCOCCCC
InChIInChI=1S/C18H38O8S/c1-3-5-9-21-15-17-23-11-7-13-25-27(19,20)26-14-8-12-24-18-16-22-10-6-4-2/h3-18H2,1-2H3
InChIKeyCTZHIUCCIYKFIZ-UHFFFAOYSA-N
XLogP2.71
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

bis(3-hexoxypropyl) sulfate
CID 139845289
butyl hexadecyl sulfate
CID 174632644
ditetracosyl sulfate
CID 101286725
pentyl undecyl sulfate
CID 174900896
2-(2-butoxyethoxy)ethyl ethanesulfonate
CID 139845349
azanium didodecyl sulfate
CID 23617704
magnesium dihexyl sulfate
CID 21125103
sodium dihexadecyl sulfate
CID 23616668
2-[2-(2-butoxyethoxy)ethoxy]ethyl hydrogen sulfate
CID 150612301
aluminum;1-butoxybutane;hydride
CID 174684135
ethyl octyl sulfate
CID 22483719
4-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]butyl hydrogen sulfate
CID 87407743

Frequently Asked Questions

What is the IUPAC name of bis[3-(2-butoxyethoxy)propyl] sulfate?
The IUPAC name of bis[3-(2-butoxyethoxy)propyl] sulfate (CID 139845241) is bis[3-(2-butoxyethoxy)propyl] sulfate.
What is the SMILES notation for bis[3-(2-butoxyethoxy)propyl] sulfate?
The canonical SMILES for bis[3-(2-butoxyethoxy)propyl] sulfate is CCCCOCCOCCCOS(=O)(=O)OCCCOCCOCCCC.
What is the InChIKey of bis[3-(2-butoxyethoxy)propyl] sulfate?
The InChIKey is CTZHIUCCIYKFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O8S/c1-3-5-9-21-15-17-23-11-7-13-25-27(19,20)26-14-8-12-24-18-16-22-10-6-4-2/h3-18H2,1-2H3.
What are the key properties of bis[3-(2-butoxyethoxy)propyl] sulfate?
bis[3-(2-butoxyethoxy)propyl] sulfate has a molecular weight of 414.56 g/mol, XLogP of 2.71, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(2-butoxyethoxy)propyl] sulfate is sourced from PubChem (CID 139845241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).