sodium 2-[2-(2-tridecoxyethoxy)ethoxy]ethyl sulfate

C19H39NaO7S — CID 23668601

IUPACsodium 2-[2-(2-tridecoxyethoxy)ethoxy]ethyl sulfate
SMILESCCCCCCCCCCCCCOCCOCCOCCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C19H40O7S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-23-14-15-24-16-17-25-18-19-26-27(20,21)22;/h2-19H2,1H3,(H,20,21,22);/q;+1/p-1
InChIKeyKLYDBHUQNXKACI-UHFFFAOYSA-M
MW434.57 g/mol
LogP0.83
Rot. Bonds22

About sodium 2-[2-(2-tridecoxyethoxy)ethoxy]ethyl sulfate

sodium 2-[2-(2-tridecoxyethoxy)ethoxy]ethyl sulfate (PubChem CID 23668601) has the molecular formula C19H39NaO7S and a molecular weight of 434.57 g/mol. Its IUPAC name is sodium 2-[2-(2-tridecoxyethoxy)ethoxy]ethyl sulfate.

Molecular Properties

Compound Namesodium 2-[2-(2-tridecoxyethoxy)ethoxy]ethyl sulfate
PubChem CID23668601
Molecular FormulaC19H39NaO7S
Molecular Weight434.57 g/mol
Exact Mass434.23
IUPAC Namesodium 2-[2-(2-tridecoxyethoxy)ethoxy]ethyl sulfate
SMILESCCCCCCCCCCCCCOCCOCCOCCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C19H40O7S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-23-14-15-24-16-17-25-18-19-26-27(20,21)22;/h2-19H2,1H3,(H,20,21,22);/q;+1/p-1
InChIKeyKLYDBHUQNXKACI-UHFFFAOYSA-M
XLogP0.83
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 50.83
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_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-(2-tridecoxyethoxy)ethoxy]ethyl sulfate?
The IUPAC name of sodium 2-[2-(2-tridecoxyethoxy)ethoxy]ethyl sulfate (CID 23668601) is sodium 2-[2-(2-tridecoxyethoxy)ethoxy]ethyl sulfate.
What is the SMILES notation for sodium 2-[2-(2-tridecoxyethoxy)ethoxy]ethyl sulfate?
The canonical SMILES for sodium 2-[2-(2-tridecoxyethoxy)ethoxy]ethyl sulfate is CCCCCCCCCCCCCOCCOCCOCCOS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[2-(2-tridecoxyethoxy)ethoxy]ethyl sulfate?
The InChIKey is KLYDBHUQNXKACI-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H40O7S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-23-14-15-24-16-17-25-18-19-26-27(20,21)22;/h2-19H2,1H3,(H,20,21,22);/q;+1/p-1.
What are the key properties of sodium 2-[2-(2-tridecoxyethoxy)ethoxy]ethyl sulfate?
sodium 2-[2-(2-tridecoxyethoxy)ethoxy]ethyl sulfate has a molecular weight of 434.57 g/mol, XLogP of 0.83, 22 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[2-(2-tridecoxyethoxy)ethoxy]ethyl sulfate is sourced from PubChem (CID 23668601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).