2-(2-ethoxyethoxy)-1-(4-octylphenyl)ethanesulfonic acid

C20H34O5S — CID 23355960

IUPAC2-(2-ethoxyethoxy)-1-(4-octylphenyl)ethanesulfonic acid
SMILESCCCCCCCCc1ccc(C(COCCOCC)S(=O)(=O)O)cc1
InChIInChI=1S/C20H34O5S/c1-3-5-6-7-8-9-10-18-11-13-19(14-12-18)20(26(21,22)23)17-25-16-15-24-4-2/h11-14,20H,3-10,15-17H2,1-2H3,(H,21,22,23)
InChIKeyIGPZAXKOLLELHL-UHFFFAOYSA-N
MW386.55 g/mol
LogP4.57
Rot. Bonds15

About 2-(2-ethoxyethoxy)-1-(4-octylphenyl)ethanesulfonic acid

2-(2-ethoxyethoxy)-1-(4-octylphenyl)ethanesulfonic acid (PubChem CID 23355960) has the molecular formula C20H34O5S and a molecular weight of 386.55 g/mol. Its IUPAC name is 2-(2-ethoxyethoxy)-1-(4-octylphenyl)ethanesulfonic acid.

Molecular Properties

Compound Name2-(2-ethoxyethoxy)-1-(4-octylphenyl)ethanesulfonic acid
PubChem CID23355960
Molecular FormulaC20H34O5S
Molecular Weight386.55 g/mol
Exact Mass386.21
IUPAC Name2-(2-ethoxyethoxy)-1-(4-octylphenyl)ethanesulfonic acid
SMILESCCCCCCCCc1ccc(C(COCCOCC)S(=O)(=O)O)cc1
InChIInChI=1S/C20H34O5S/c1-3-5-6-7-8-9-10-18-11-13-19(14-12-18)20(26(21,22)23)17-25-16-15-24-4-2/h11-14,20H,3-10,15-17H2,1-2H3,(H,21,22,23)
InChIKeyIGPZAXKOLLELHL-UHFFFAOYSA-N
XLogP4.57
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.55
LogP ≤ 54.57
H-Bond Donors ≤ 51
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

1-[1-[1-(4-octylphenyl)ethoxy]ethoxy]ethanesulfonic acid
CID 88506360
diethyl 2-(4-hexylphenyl)propanedioate
CID 12924928
1-(3-nonylphenyl)butane-1-sulfonic acid
CID 22156432
1,5-bis(4-methylphenyl)pentane-1-sulfonic acid
CID 141399280
4-octatriacontylbenzenesulfonic acid
CID 101306527
4-pentatetracontylbenzenesulfonic acid
CID 101306652
4-heptacosylbenzenesulfonic acid
CID 101306334
(4-hexylphenyl)methanesulfonic acid
CID 87108805
bis(4-tridecylphenyl)methanol
CID 139673626
(4-nonylphenyl) hydrogen sulfate
CID 18186063
2-[2-(4-octylphenyl)ethoxy]ethyl ethanesulfonate
CID 57108809
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

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyethoxy)-1-(4-octylphenyl)ethanesulfonic acid?
The IUPAC name of 2-(2-ethoxyethoxy)-1-(4-octylphenyl)ethanesulfonic acid (CID 23355960) is 2-(2-ethoxyethoxy)-1-(4-octylphenyl)ethanesulfonic acid.
What is the SMILES notation for 2-(2-ethoxyethoxy)-1-(4-octylphenyl)ethanesulfonic acid?
The canonical SMILES for 2-(2-ethoxyethoxy)-1-(4-octylphenyl)ethanesulfonic acid is CCCCCCCCc1ccc(C(COCCOCC)S(=O)(=O)O)cc1.
What is the InChIKey of 2-(2-ethoxyethoxy)-1-(4-octylphenyl)ethanesulfonic acid?
The InChIKey is IGPZAXKOLLELHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O5S/c1-3-5-6-7-8-9-10-18-11-13-19(14-12-18)20(26(21,22)23)17-25-16-15-24-4-2/h11-14,20H,3-10,15-17H2,1-2H3,(H,21,22,23).
What are the key properties of 2-(2-ethoxyethoxy)-1-(4-octylphenyl)ethanesulfonic acid?
2-(2-ethoxyethoxy)-1-(4-octylphenyl)ethanesulfonic acid has a molecular weight of 386.55 g/mol, XLogP of 4.57, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyethoxy)-1-(4-octylphenyl)ethanesulfonic acid is sourced from PubChem (CID 23355960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).