sodium 2-(2-butoxyethoxy)ethyl sulfate

C8H17NaO6S — CID 23696770

IUPACsodium 2-(2-butoxyethoxy)ethyl sulfate
SMILESCCCCOCCOCCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H18O6S.Na/c1-2-3-4-12-5-6-13-7-8-14-15(9,10)11;/h2-8H2,1H3,(H,9,10,11);/q;+1/p-1
InChIKeyVCQUBIADUKYFHY-UHFFFAOYSA-M
MW264.27 g/mol
LogP-2.70
Rot. Bonds10

About sodium 2-(2-butoxyethoxy)ethyl sulfate

sodium 2-(2-butoxyethoxy)ethyl sulfate (PubChem CID 23696770) has the molecular formula C8H17NaO6S and a molecular weight of 264.27 g/mol. Its IUPAC name is sodium 2-(2-butoxyethoxy)ethyl sulfate.

Molecular Properties

Compound Namesodium 2-(2-butoxyethoxy)ethyl sulfate
PubChem CID23696770
Molecular FormulaC8H17NaO6S
Molecular Weight264.27 g/mol
Exact Mass264.06
IUPAC Namesodium 2-(2-butoxyethoxy)ethyl sulfate
SMILESCCCCOCCOCCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H18O6S.Na/c1-2-3-4-12-5-6-13-7-8-14-15(9,10)11;/h2-8H2,1H3,(H,9,10,11);/q;+1/p-1
InChIKeyVCQUBIADUKYFHY-UHFFFAOYSA-M
XLogP-2.70
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 5-2.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2-(2-butoxyethoxy)ethyl sulfate?
The IUPAC name of sodium 2-(2-butoxyethoxy)ethyl sulfate (CID 23696770) is sodium 2-(2-butoxyethoxy)ethyl sulfate.
What is the SMILES notation for sodium 2-(2-butoxyethoxy)ethyl sulfate?
The canonical SMILES for sodium 2-(2-butoxyethoxy)ethyl sulfate is CCCCOCCOCCOS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-(2-butoxyethoxy)ethyl sulfate?
The InChIKey is VCQUBIADUKYFHY-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H18O6S.Na/c1-2-3-4-12-5-6-13-7-8-14-15(9,10)11;/h2-8H2,1H3,(H,9,10,11);/q;+1/p-1.
What are the key properties of sodium 2-(2-butoxyethoxy)ethyl sulfate?
sodium 2-(2-butoxyethoxy)ethyl sulfate has a molecular weight of 264.27 g/mol, XLogP of -2.70, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(2-butoxyethoxy)ethyl sulfate is sourced from PubChem (CID 23696770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).