potassium 2-(4-nonylphenoxy)ethyl sulfate

C17H27KO5S — CID 21361875

IUPACpotassium 2-(4-nonylphenoxy)ethyl sulfate
SMILESCCCCCCCCCc1ccc(OCCOS(=O)(=O)[O-])cc1.[K+]
InChIInChI=1S/C17H28O5S.K/c1-2-3-4-5-6-7-8-9-16-10-12-17(13-11-16)21-14-15-22-23(18,19)20;/h10-13H,2-9,14-15H2,1H3,(H,18,19,20);/q;+1/p-1
InChIKeyZNZQDLDJNYDCND-UHFFFAOYSA-M
MW382.56 g/mol
LogP0.84
Rot. Bonds13

About potassium 2-(4-nonylphenoxy)ethyl sulfate

potassium 2-(4-nonylphenoxy)ethyl sulfate (PubChem CID 21361875) has the molecular formula C17H27KO5S and a molecular weight of 382.56 g/mol. Its IUPAC name is potassium 2-(4-nonylphenoxy)ethyl sulfate.

Molecular Properties

Compound Namepotassium 2-(4-nonylphenoxy)ethyl sulfate
PubChem CID21361875
Molecular FormulaC17H27KO5S
Molecular Weight382.56 g/mol
Exact Mass382.12
IUPAC Namepotassium 2-(4-nonylphenoxy)ethyl sulfate
SMILESCCCCCCCCCc1ccc(OCCOS(=O)(=O)[O-])cc1.[K+]
InChIInChI=1S/C17H28O5S.K/c1-2-3-4-5-6-7-8-9-16-10-12-17(13-11-16)21-14-15-22-23(18,19)20;/h10-13H,2-9,14-15H2,1H3,(H,18,19,20);/q;+1/p-1
InChIKeyZNZQDLDJNYDCND-UHFFFAOYSA-M
XLogP0.84
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.56
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

2-(4-octylphenoxy)ethyl ethanesulfonate
CID 57186582
sodium 2-(4-octylphenoxy)ethanesulfonate
CID 22947527
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
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
sodium;hydride;2-[2-(4-octylphenoxy)ethoxy]ethyl ethanesulfonate
CID 173317917
1-hexoxy-4-pentylbenzene
CID 54277450
sodium 3-[2-[2-[2-(4-tridecylphenoxy)ethoxy]ethoxy]ethoxy]propane-1-sulfonate
CID 23522406
1-hexyl-4-(2-propoxyethoxy)benzene
CID 91210467
1-(2-icosoxyethoxy)-4-nonylbenzene
CID 175309903
calcium bis(2-(4-nonylphenoxy)ethoxy-oxido-oxophosphanium)
CID 169488118
butyl 4-hexadecylbenzenesulfonate
CID 57158675
3-(4-butoxyphenyl)propyl methanesulfonate
CID 19688447

Frequently Asked Questions

What is the IUPAC name of potassium 2-(4-nonylphenoxy)ethyl sulfate?
The IUPAC name of potassium 2-(4-nonylphenoxy)ethyl sulfate (CID 21361875) is potassium 2-(4-nonylphenoxy)ethyl sulfate.
What is the SMILES notation for potassium 2-(4-nonylphenoxy)ethyl sulfate?
The canonical SMILES for potassium 2-(4-nonylphenoxy)ethyl sulfate is CCCCCCCCCc1ccc(OCCOS(=O)(=O)[O-])cc1.[K+].
What is the InChIKey of potassium 2-(4-nonylphenoxy)ethyl sulfate?
The InChIKey is ZNZQDLDJNYDCND-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H28O5S.K/c1-2-3-4-5-6-7-8-9-16-10-12-17(13-11-16)21-14-15-22-23(18,19)20;/h10-13H,2-9,14-15H2,1H3,(H,18,19,20);/q;+1/p-1.
What are the key properties of potassium 2-(4-nonylphenoxy)ethyl sulfate?
potassium 2-(4-nonylphenoxy)ethyl sulfate has a molecular weight of 382.56 g/mol, XLogP of 0.84, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-(4-nonylphenoxy)ethyl sulfate is sourced from PubChem (CID 21361875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).