sodium 2-(4-nona-1,2,3,4,5,6,7,8-octaenyl-2-nonylphenoxy)ethyl sulfate

C26H29NaO5S — CID 20783023

IUPACsodium 2-(4-nona-1,2,3,4,5,6,7,8-octaenyl-2-nonylphenoxy)ethyl sulfate
SMILESC=C=C=C=C=C=C=C=Cc1ccc(OCCOS(=O)(=O)[O-])c(CCCCCCCCC)c1.[Na+]
InChIInChI=1S/C26H30O5S.Na/c1-3-5-7-9-11-13-15-17-24-19-20-26(30-21-22-31-32(27,28)29)25(23-24)18-16-14-12-10-8-6-4-2;/h17,19-20,23H,1,4,6,8,10,12,14,16,18,21-22H2,2H3,(H,27,28,29);/q;+1/p-1
InChIKeyIQUUCTZIKVPCAQ-UHFFFAOYSA-M
MW476.57 g/mol
LogP2.57
Rot. Bonds14

About sodium 2-(4-nona-1,2,3,4,5,6,7,8-octaenyl-2-nonylphenoxy)ethyl sulfate

sodium 2-(4-nona-1,2,3,4,5,6,7,8-octaenyl-2-nonylphenoxy)ethyl sulfate (PubChem CID 20783023) has the molecular formula C26H29NaO5S and a molecular weight of 476.57 g/mol. Its IUPAC name is sodium 2-(4-nona-1,2,3,4,5,6,7,8-octaenyl-2-nonylphenoxy)ethyl sulfate.

Molecular Properties

Compound Namesodium 2-(4-nona-1,2,3,4,5,6,7,8-octaenyl-2-nonylphenoxy)ethyl sulfate
PubChem CID20783023
Molecular FormulaC26H29NaO5S
Molecular Weight476.57 g/mol
Exact Mass476.16
IUPAC Namesodium 2-(4-nona-1,2,3,4,5,6,7,8-octaenyl-2-nonylphenoxy)ethyl sulfate
SMILESC=C=C=C=C=C=C=C=Cc1ccc(OCCOS(=O)(=O)[O-])c(CCCCCCCCC)c1.[Na+]
InChIInChI=1S/C26H30O5S.Na/c1-3-5-7-9-11-13-15-17-24-19-20-26(30-21-22-31-32(27,28)29)25(23-24)18-16-14-12-10-8-6-4-2;/h17,19-20,23H,1,4,6,8,10,12,14,16,18,21-22H2,2H3,(H,27,28,29);/q;+1/p-1
InChIKeyIQUUCTZIKVPCAQ-UHFFFAOYSA-M
XLogP2.57
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 52.57
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

sodium 2-(4-methyl-2-nonylphenoxy)ethyl sulfate
CID 22892679
sodium 2-[2-(2-nonylphenoxy)ethoxy]ethyl sulfate
CID 161424912
sodium 3-(2,4-diheptylphenoxy)propane-1-sulfonate
CID 101315500
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2,4-di(nonyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate
CID 14572973
trisodium;4-butan-2-ylbenzenesulfonate;2,3-dimethylbutanedioic acid;bis(2-[2,4-di(nonyl)phenoxy]ethyl sulfate);1-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]prop-2-en-1-one;methane
CID 157231618
potassium 2-(4-nonylphenoxy)ethyl sulfate
CID 21361875
sodium;dodecyl sulfate;2-octylphenol
CID 158385369
sodium;hydride;2-[2-(2-nonylphenoxy)ethoxy]ethyl hydrogen sulfate
CID 173325044
4-(2,4-dioctylphenoxy)butane-1-sulfonic acid
CID 101315717
sodium pentadecyl sulfate
CID 23700089
sodium tetradecyl sulfate
CID 23665770
sodium hexyl sulfate
CID 23678858

Frequently Asked Questions

What is the IUPAC name of sodium 2-(4-nona-1,2,3,4,5,6,7,8-octaenyl-2-nonylphenoxy)ethyl sulfate?
The IUPAC name of sodium 2-(4-nona-1,2,3,4,5,6,7,8-octaenyl-2-nonylphenoxy)ethyl sulfate (CID 20783023) is sodium 2-(4-nona-1,2,3,4,5,6,7,8-octaenyl-2-nonylphenoxy)ethyl sulfate.
What is the SMILES notation for sodium 2-(4-nona-1,2,3,4,5,6,7,8-octaenyl-2-nonylphenoxy)ethyl sulfate?
The canonical SMILES for sodium 2-(4-nona-1,2,3,4,5,6,7,8-octaenyl-2-nonylphenoxy)ethyl sulfate is C=C=C=C=C=C=C=C=Cc1ccc(OCCOS(=O)(=O)[O-])c(CCCCCCCCC)c1.[Na+].
What is the InChIKey of sodium 2-(4-nona-1,2,3,4,5,6,7,8-octaenyl-2-nonylphenoxy)ethyl sulfate?
The InChIKey is IQUUCTZIKVPCAQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H30O5S.Na/c1-3-5-7-9-11-13-15-17-24-19-20-26(30-21-22-31-32(27,28)29)25(23-24)18-16-14-12-10-8-6-4-2;/h17,19-20,23H,1,4,6,8,10,12,14,16,18,21-22H2,2H3,(H,27,28,29);/q;+1/p-1.
What are the key properties of sodium 2-(4-nona-1,2,3,4,5,6,7,8-octaenyl-2-nonylphenoxy)ethyl sulfate?
sodium 2-(4-nona-1,2,3,4,5,6,7,8-octaenyl-2-nonylphenoxy)ethyl sulfate has a molecular weight of 476.57 g/mol, XLogP of 2.57, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(4-nona-1,2,3,4,5,6,7,8-octaenyl-2-nonylphenoxy)ethyl sulfate is sourced from PubChem (CID 20783023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).