2-(4-octylphenoxy)ethyl ethanesulfonate

C18H30O4S — CID 57186582

IUPAC2-(4-octylphenoxy)ethyl ethanesulfonate
SMILESCCCCCCCCc1ccc(OCCOS(=O)(=O)CC)cc1
InChIInChI=1S/C18H30O4S/c1-3-5-6-7-8-9-10-17-11-13-18(14-12-17)21-15-16-22-23(19,20)4-2/h11-14H,3-10,15-16H2,1-2H3
InChIKeyIZTAYWHDSQQBFG-UHFFFAOYSA-N
MW342.50 g/mol
LogP4.33
Rot. Bonds13

About 2-(4-octylphenoxy)ethyl ethanesulfonate

2-(4-octylphenoxy)ethyl ethanesulfonate (PubChem CID 57186582) has the molecular formula C18H30O4S and a molecular weight of 342.50 g/mol. Its IUPAC name is 2-(4-octylphenoxy)ethyl ethanesulfonate.

Molecular Properties

Compound Name2-(4-octylphenoxy)ethyl ethanesulfonate
PubChem CID57186582
Molecular FormulaC18H30O4S
Molecular Weight342.50 g/mol
Exact Mass342.19
IUPAC Name2-(4-octylphenoxy)ethyl ethanesulfonate
SMILESCCCCCCCCc1ccc(OCCOS(=O)(=O)CC)cc1
InChIInChI=1S/C18H30O4S/c1-3-5-6-7-8-9-10-17-11-13-18(14-12-17)21-15-16-22-23(19,20)4-2/h11-14H,3-10,15-16H2,1-2H3
InChIKeyIZTAYWHDSQQBFG-UHFFFAOYSA-N
XLogP4.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.50
LogP ≤ 54.33
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'}

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Related Compounds

sodium;hydride;2-[2-(4-octylphenoxy)ethoxy]ethyl ethanesulfonate
CID 173317917
potassium 2-(4-nonylphenoxy)ethyl sulfate
CID 21361875
2-[2-(4-octylphenyl)ethoxy]ethyl ethanesulfonate
CID 57108809
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
1-hexoxy-4-pentylbenzene
CID 54277450
1-(2-icosoxyethoxy)-4-nonylbenzene
CID 175309903
1-hexyl-4-(2-propoxyethoxy)benzene
CID 91210467
sodium 2-(4-octylphenoxy)ethanesulfonate
CID 22947527
3-(4-butoxyphenyl)propyl methanesulfonate
CID 19688447
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
1-hexyl-4-(6-phenylhexoxy)benzene
CID 91256527

Frequently Asked Questions

What is the IUPAC name of 2-(4-octylphenoxy)ethyl ethanesulfonate?
The IUPAC name of 2-(4-octylphenoxy)ethyl ethanesulfonate (CID 57186582) is 2-(4-octylphenoxy)ethyl ethanesulfonate.
What is the SMILES notation for 2-(4-octylphenoxy)ethyl ethanesulfonate?
The canonical SMILES for 2-(4-octylphenoxy)ethyl ethanesulfonate is CCCCCCCCc1ccc(OCCOS(=O)(=O)CC)cc1.
What is the InChIKey of 2-(4-octylphenoxy)ethyl ethanesulfonate?
The InChIKey is IZTAYWHDSQQBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4S/c1-3-5-6-7-8-9-10-17-11-13-18(14-12-17)21-15-16-22-23(19,20)4-2/h11-14H,3-10,15-16H2,1-2H3.
What are the key properties of 2-(4-octylphenoxy)ethyl ethanesulfonate?
2-(4-octylphenoxy)ethyl ethanesulfonate has a molecular weight of 342.50 g/mol, XLogP of 4.33, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-octylphenoxy)ethyl ethanesulfonate is sourced from PubChem (CID 57186582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).