sodium 2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethanesulfonate

C21H35NaO6S — CID 21040657

IUPACsodium 2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethanesulfonate
SMILESCCCCCCCCCc1ccc(OCCOCCOCCS(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C21H36O6S.Na/c1-2-3-4-5-6-7-8-9-20-10-12-21(13-11-20)27-17-16-25-14-15-26-18-19-28(22,23)24;/h10-13H,2-9,14-19H2,1H3,(H,22,23,24);/q;+1/p-1
InChIKeyKEHNNPFTLNPQOR-UHFFFAOYSA-M
MW438.56 g/mol
LogP0.94
Rot. Bonds18

About sodium 2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethanesulfonate

sodium 2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethanesulfonate (PubChem CID 21040657) has the molecular formula C21H35NaO6S and a molecular weight of 438.56 g/mol. Its IUPAC name is sodium 2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethanesulfonate.

Molecular Properties

Compound Namesodium 2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethanesulfonate
PubChem CID21040657
Molecular FormulaC21H35NaO6S
Molecular Weight438.56 g/mol
Exact Mass438.21
IUPAC Namesodium 2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethanesulfonate
SMILESCCCCCCCCCc1ccc(OCCOCCOCCS(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C21H36O6S.Na/c1-2-3-4-5-6-7-8-9-20-10-12-21(13-11-20)27-17-16-25-14-15-26-18-19-28(22,23)24;/h10-13H,2-9,14-19H2,1H3,(H,22,23,24);/q;+1/p-1
InChIKeyKEHNNPFTLNPQOR-UHFFFAOYSA-M
XLogP0.94
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 50.94
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'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethanesulfonate?
The IUPAC name of sodium 2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethanesulfonate (CID 21040657) is sodium 2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethanesulfonate.
What is the SMILES notation for sodium 2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethanesulfonate?
The canonical SMILES for sodium 2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethanesulfonate is CCCCCCCCCc1ccc(OCCOCCOCCS(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethanesulfonate?
The InChIKey is KEHNNPFTLNPQOR-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H36O6S.Na/c1-2-3-4-5-6-7-8-9-20-10-12-21(13-11-20)27-17-16-25-14-15-26-18-19-28(22,23)24;/h10-13H,2-9,14-19H2,1H3,(H,22,23,24);/q;+1/p-1.
What are the key properties of sodium 2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethanesulfonate?
sodium 2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethanesulfonate has a molecular weight of 438.56 g/mol, XLogP of 0.94, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethanesulfonate is sourced from PubChem (CID 21040657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).