2-[2-(4-octylphenyl)ethoxy]ethyl ethanesulfonate

C20H34O4S — CID 57108809

IUPAC2-[2-(4-octylphenyl)ethoxy]ethyl ethanesulfonate
SMILESCCCCCCCCc1ccc(CCOCCOS(=O)(=O)CC)cc1
InChIInChI=1S/C20H34O4S/c1-3-5-6-7-8-9-10-19-11-13-20(14-12-19)15-16-23-17-18-24-25(21,22)4-2/h11-14H,3-10,15-18H2,1-2H3
InChIKeyINAOPKHUVIAOLL-UHFFFAOYSA-N
MW370.56 g/mol
LogP4.51
Rot. Bonds15

About 2-[2-(4-octylphenyl)ethoxy]ethyl ethanesulfonate

2-[2-(4-octylphenyl)ethoxy]ethyl ethanesulfonate (PubChem CID 57108809) has the molecular formula C20H34O4S and a molecular weight of 370.56 g/mol. Its IUPAC name is 2-[2-(4-octylphenyl)ethoxy]ethyl ethanesulfonate.

Molecular Properties

Compound Name2-[2-(4-octylphenyl)ethoxy]ethyl ethanesulfonate
PubChem CID57108809
Molecular FormulaC20H34O4S
Molecular Weight370.56 g/mol
Exact Mass370.22
IUPAC Name2-[2-(4-octylphenyl)ethoxy]ethyl ethanesulfonate
SMILESCCCCCCCCc1ccc(CCOCCOS(=O)(=O)CC)cc1
InChIInChI=1S/C20H34O4S/c1-3-5-6-7-8-9-10-19-11-13-20(14-12-19)15-16-23-17-18-24-25(21,22)4-2/h11-14H,3-10,15-18H2,1-2H3
InChIKeyINAOPKHUVIAOLL-UHFFFAOYSA-N
XLogP4.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.56
LogP ≤ 54.51
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_1', 'substructure': 'N/A'}

Analyze 2-[2-(4-octylphenyl)ethoxy]ethyl ethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium;hydride;2-[2-(4-octylphenoxy)ethoxy]ethyl ethanesulfonate
CID 173317917
2-(4-octylphenoxy)ethyl ethanesulfonate
CID 57186582
azane;2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate
CID 173063713
2-(2-butoxyethoxy)ethyl ethanesulfonate
CID 139845349
butyl 4-hexadecylbenzenesulfonate
CID 57158675
1-[2-(fluoromethoxy)ethyl]-4-pentylbenzene
CID 59329390
1-(2-icosoxyethoxy)-4-nonylbenzene
CID 175309903
1-hexyl-4-(2-propoxyethoxy)benzene
CID 91210467
1-butyl-4-nonylbenzene
CID 59545302
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
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
potassium 2-(4-nonylphenoxy)ethyl sulfate
CID 21361875

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-octylphenyl)ethoxy]ethyl ethanesulfonate?
The IUPAC name of 2-[2-(4-octylphenyl)ethoxy]ethyl ethanesulfonate (CID 57108809) is 2-[2-(4-octylphenyl)ethoxy]ethyl ethanesulfonate.
What is the SMILES notation for 2-[2-(4-octylphenyl)ethoxy]ethyl ethanesulfonate?
The canonical SMILES for 2-[2-(4-octylphenyl)ethoxy]ethyl ethanesulfonate is CCCCCCCCc1ccc(CCOCCOS(=O)(=O)CC)cc1.
What is the InChIKey of 2-[2-(4-octylphenyl)ethoxy]ethyl ethanesulfonate?
The InChIKey is INAOPKHUVIAOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O4S/c1-3-5-6-7-8-9-10-19-11-13-20(14-12-19)15-16-23-17-18-24-25(21,22)4-2/h11-14H,3-10,15-18H2,1-2H3.
What are the key properties of 2-[2-(4-octylphenyl)ethoxy]ethyl ethanesulfonate?
2-[2-(4-octylphenyl)ethoxy]ethyl ethanesulfonate has a molecular weight of 370.56 g/mol, XLogP of 4.51, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-octylphenyl)ethoxy]ethyl ethanesulfonate is sourced from PubChem (CID 57108809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).