sodium 2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethanesulfonate

C20H33NaO6S — CID 23691009

IUPACsodium 2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethanesulfonate
SMILESCC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCS(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C20H34O6S.Na/c1-19(2,3)16-20(4,5)17-6-8-18(9-7-17)26-13-12-24-10-11-25-14-15-27(21,22)23;/h6-9H,10-16H2,1-5H3,(H,21,22,23);/q;+1/p-1
InChIKeyFCZYGJBVLGLYQU-UHFFFAOYSA-M
MW424.54 g/mol
LogP0.36
Rot. Bonds12

About sodium 2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethanesulfonate

sodium 2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethanesulfonate (PubChem CID 23691009) has the molecular formula C20H33NaO6S and a molecular weight of 424.54 g/mol. Its IUPAC name is sodium 2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethanesulfonate.

Molecular Properties

Compound Namesodium 2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethanesulfonate
PubChem CID23691009
Molecular FormulaC20H33NaO6S
Molecular Weight424.54 g/mol
Exact Mass424.19
IUPAC Namesodium 2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethanesulfonate
SMILESCC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCS(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C20H34O6S.Na/c1-19(2,3)16-20(4,5)17-6-8-18(9-7-17)26-13-12-24-10-11-25-14-15-27(21,22)23;/h6-9H,10-16H2,1-5H3,(H,21,22,23);/q;+1/p-1
InChIKeyFCZYGJBVLGLYQU-UHFFFAOYSA-M
XLogP0.36
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 50.36
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-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethanesulfonate?
The IUPAC name of sodium 2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethanesulfonate (CID 23691009) is sodium 2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethanesulfonate.
What is the SMILES notation for sodium 2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethanesulfonate?
The canonical SMILES for sodium 2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethanesulfonate is CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCS(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethanesulfonate?
The InChIKey is FCZYGJBVLGLYQU-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H34O6S.Na/c1-19(2,3)16-20(4,5)17-6-8-18(9-7-17)26-13-12-24-10-11-25-14-15-27(21,22)23;/h6-9H,10-16H2,1-5H3,(H,21,22,23);/q;+1/p-1.
What are the key properties of sodium 2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethanesulfonate?
sodium 2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethanesulfonate has a molecular weight of 424.54 g/mol, XLogP of 0.36, 12 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-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethanesulfonate is sourced from PubChem (CID 23691009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).