1-[1-[1-(4-octylphenyl)ethoxy]ethoxy]ethanesulfonic acid

C20H34O5S — CID 88506360

IUPAC1-[1-[1-(4-octylphenyl)ethoxy]ethoxy]ethanesulfonic acid
SMILESCCCCCCCCc1ccc(C(C)OC(C)OC(C)S(=O)(=O)O)cc1
InChIInChI=1S/C20H34O5S/c1-5-6-7-8-9-10-11-19-12-14-20(15-13-19)16(2)24-17(3)25-18(4)26(21,22)23/h12-18H,5-11H2,1-4H3,(H,21,22,23)
InChIKeyIIZYNVYKLVSRQH-UHFFFAOYSA-N
MW386.55 g/mol
LogP5.26
Rot. Bonds13

About 1-[1-[1-(4-octylphenyl)ethoxy]ethoxy]ethanesulfonic acid

1-[1-[1-(4-octylphenyl)ethoxy]ethoxy]ethanesulfonic acid (PubChem CID 88506360) has the molecular formula C20H34O5S and a molecular weight of 386.55 g/mol. Its IUPAC name is 1-[1-[1-(4-octylphenyl)ethoxy]ethoxy]ethanesulfonic acid.

Molecular Properties

Compound Name1-[1-[1-(4-octylphenyl)ethoxy]ethoxy]ethanesulfonic acid
PubChem CID88506360
Molecular FormulaC20H34O5S
Molecular Weight386.55 g/mol
Exact Mass386.21
IUPAC Name1-[1-[1-(4-octylphenyl)ethoxy]ethoxy]ethanesulfonic acid
SMILESCCCCCCCCc1ccc(C(C)OC(C)OC(C)S(=O)(=O)O)cc1
InChIInChI=1S/C20H34O5S/c1-5-6-7-8-9-10-11-19-12-14-20(15-13-19)16(2)24-17(3)25-18(4)26(21,22)23/h12-18H,5-11H2,1-4H3,(H,21,22,23)
InChIKeyIIZYNVYKLVSRQH-UHFFFAOYSA-N
XLogP5.26
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.55
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-(4-octylphenyl)ethanol
CID 67859464
2-(2-ethoxyethoxy)-1-(4-octylphenyl)ethanesulfonic acid
CID 23355960
4-octatriacontylbenzenesulfonic acid
CID 101306527
4-pentatetracontylbenzenesulfonic acid
CID 101306652
2-(4-heptylphenyl)propane-1,3-diol
CID 14527851
4-heptacosylbenzenesulfonic acid
CID 101306334
(4-hexylphenyl)methanesulfonic acid
CID 87108805
bis(4-tridecylphenyl)methanol
CID 139673626
(4-nonylphenyl) hydrogen sulfate
CID 18186063
(4-octadecylphenyl) hydrogen sulfite
CID 66609171
1-[4-(4-hexylphenyl)phenyl]ethyl 2-methylbutanoate
CID 22162452
1-[4-(4-octylphenyl)phenyl]ethyl 2-methylbutanoate
CID 22162466

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-(4-octylphenyl)ethoxy]ethoxy]ethanesulfonic acid?
The IUPAC name of 1-[1-[1-(4-octylphenyl)ethoxy]ethoxy]ethanesulfonic acid (CID 88506360) is 1-[1-[1-(4-octylphenyl)ethoxy]ethoxy]ethanesulfonic acid.
What is the SMILES notation for 1-[1-[1-(4-octylphenyl)ethoxy]ethoxy]ethanesulfonic acid?
The canonical SMILES for 1-[1-[1-(4-octylphenyl)ethoxy]ethoxy]ethanesulfonic acid is CCCCCCCCc1ccc(C(C)OC(C)OC(C)S(=O)(=O)O)cc1.
What is the InChIKey of 1-[1-[1-(4-octylphenyl)ethoxy]ethoxy]ethanesulfonic acid?
The InChIKey is IIZYNVYKLVSRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O5S/c1-5-6-7-8-9-10-11-19-12-14-20(15-13-19)16(2)24-17(3)25-18(4)26(21,22)23/h12-18H,5-11H2,1-4H3,(H,21,22,23).
What are the key properties of 1-[1-[1-(4-octylphenyl)ethoxy]ethoxy]ethanesulfonic acid?
1-[1-[1-(4-octylphenyl)ethoxy]ethoxy]ethanesulfonic acid has a molecular weight of 386.55 g/mol, XLogP of 5.26, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-(4-octylphenyl)ethoxy]ethoxy]ethanesulfonic acid is sourced from PubChem (CID 88506360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).