sodium 2-(4-octylphenoxy)ethanesulfonate

C16H25NaO4S — CID 22947527

IUPACsodium 2-(4-octylphenoxy)ethanesulfonate
SMILESCCCCCCCCc1ccc(OCCS(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C16H26O4S.Na/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)20-13-14-21(17,18)19;/h9-12H,2-8,13-14H2,1H3,(H,17,18,19);/q;+1/p-1
InChIKeyBZAKWAKOHHBMSJ-UHFFFAOYSA-M
MW336.43 g/mol
LogP0.52
Rot. Bonds11

About sodium 2-(4-octylphenoxy)ethanesulfonate

sodium 2-(4-octylphenoxy)ethanesulfonate (PubChem CID 22947527) has the molecular formula C16H25NaO4S and a molecular weight of 336.43 g/mol. Its IUPAC name is sodium 2-(4-octylphenoxy)ethanesulfonate.

Molecular Properties

Compound Namesodium 2-(4-octylphenoxy)ethanesulfonate
PubChem CID22947527
Molecular FormulaC16H25NaO4S
Molecular Weight336.43 g/mol
Exact Mass336.14
IUPAC Namesodium 2-(4-octylphenoxy)ethanesulfonate
SMILESCCCCCCCCc1ccc(OCCS(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C16H26O4S.Na/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)20-13-14-21(17,18)19;/h9-12H,2-8,13-14H2,1H3,(H,17,18,19);/q;+1/p-1
InChIKeyBZAKWAKOHHBMSJ-UHFFFAOYSA-M
XLogP0.52
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

sodium 3-[2-[2-[2-(4-tridecylphenoxy)ethoxy]ethoxy]ethoxy]propane-1-sulfonate
CID 23522406
potassium 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonate
CID 3488058
potassium 2-(4-nonylphenoxy)ethyl sulfate
CID 21361875
1-hexoxy-4-pentylbenzene
CID 54277450
2-(4-octylphenoxy)ethyl ethanesulfonate
CID 57186582
sodium 3-(4-dodecylphenoxy)-3-hydroxypropane-1-sulfonate
CID 141171179
2-[2-[2-[2-[2-[2-[2-(4-octylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-phenylphosphanyl]ethanesulfonate
CID 101180976
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid
CID 132605048
sodium;hydride;2-[2-(4-octylphenoxy)ethoxy]ethyl ethanesulfonate
CID 173317917
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid
CID 102201991
6-(4-butylphenoxy)hexane-1-sulfonyl chloride
CID 115493524
4-(4-nonylphenoxy)butanoate
CID 22965467

Frequently Asked Questions

What is the IUPAC name of sodium 2-(4-octylphenoxy)ethanesulfonate?
The IUPAC name of sodium 2-(4-octylphenoxy)ethanesulfonate (CID 22947527) is sodium 2-(4-octylphenoxy)ethanesulfonate.
What is the SMILES notation for sodium 2-(4-octylphenoxy)ethanesulfonate?
The canonical SMILES for sodium 2-(4-octylphenoxy)ethanesulfonate is CCCCCCCCc1ccc(OCCS(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 2-(4-octylphenoxy)ethanesulfonate?
The InChIKey is BZAKWAKOHHBMSJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H26O4S.Na/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)20-13-14-21(17,18)19;/h9-12H,2-8,13-14H2,1H3,(H,17,18,19);/q;+1/p-1.
What are the key properties of sodium 2-(4-octylphenoxy)ethanesulfonate?
sodium 2-(4-octylphenoxy)ethanesulfonate has a molecular weight of 336.43 g/mol, XLogP of 0.52, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(4-octylphenoxy)ethanesulfonate is sourced from PubChem (CID 22947527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).