sodium 2-[2-(2-nonylphenoxy)ethoxy]ethyl sulfate

C19H31NaO6S — CID 161424912

IUPACsodium 2-[2-(2-nonylphenoxy)ethoxy]ethyl sulfate
SMILESCCCCCCCCCc1ccccc1OCCOCCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C19H32O6S.Na/c1-2-3-4-5-6-7-8-11-18-12-9-10-13-19(18)24-16-14-23-15-17-25-26(20,21)22;/h9-10,12-13H,2-8,11,14-17H2,1H3,(H,20,21,22);/q;+1/p-1
InChIKeyVXFQJDCYPAQCNG-UHFFFAOYSA-M
MW410.51 g/mol
LogP0.86
Rot. Bonds16

About sodium 2-[2-(2-nonylphenoxy)ethoxy]ethyl sulfate

sodium 2-[2-(2-nonylphenoxy)ethoxy]ethyl sulfate (PubChem CID 161424912) has the molecular formula C19H31NaO6S and a molecular weight of 410.51 g/mol. Its IUPAC name is sodium 2-[2-(2-nonylphenoxy)ethoxy]ethyl sulfate.

Molecular Properties

Compound Namesodium 2-[2-(2-nonylphenoxy)ethoxy]ethyl sulfate
PubChem CID161424912
Molecular FormulaC19H31NaO6S
Molecular Weight410.51 g/mol
Exact Mass410.17
IUPAC Namesodium 2-[2-(2-nonylphenoxy)ethoxy]ethyl sulfate
SMILESCCCCCCCCCc1ccccc1OCCOCCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C19H32O6S.Na/c1-2-3-4-5-6-7-8-11-18-12-9-10-13-19(18)24-16-14-23-15-17-25-26(20,21)22;/h9-10,12-13H,2-8,11,14-17H2,1H3,(H,20,21,22);/q;+1/p-1
InChIKeyVXFQJDCYPAQCNG-UHFFFAOYSA-M
XLogP0.86
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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;hydride;2-[2-(2-nonylphenoxy)ethoxy]ethyl hydrogen sulfate
CID 173325044
2-[2-[2-(2-octylphenoxy)ethoxy]ethoxy]ethanol;sulfuric acid
CID 172695363
sodium 2-(4-methyl-2-nonylphenoxy)ethyl sulfate
CID 22892679
2-[2-[2-[2-[2-[2-[2-[2-(2-octylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 20520040
1-octadecoxy-2-tridecylbenzene
CID 139667656
1-heptyl-2-octadecoxybenzene
CID 139667653
sodium;1-nonyl-2-(2-nonylphenoxy)benzene;sulfate
CID 5463920
sodium;dodecyl sulfate;2-octylphenol
CID 158385369
2-[2-(2-nonylphenoxy)ethoxy]ethyl octadecanoate
CID 3023197
1-butyl-2-nonoxybenzene
CID 118255282
sodium [1,1-diethoxy-2-(2-octylphenoxy)ethyl] sulfate
CID 23719076
sodium 2-[2-[2-(2-docosoxyethoxy)ethoxy]ethoxy]ethyl sulfate
CID 175691415

Frequently Asked Questions

What is the IUPAC name of sodium 2-[2-(2-nonylphenoxy)ethoxy]ethyl sulfate?
The IUPAC name of sodium 2-[2-(2-nonylphenoxy)ethoxy]ethyl sulfate (CID 161424912) is sodium 2-[2-(2-nonylphenoxy)ethoxy]ethyl sulfate.
What is the SMILES notation for sodium 2-[2-(2-nonylphenoxy)ethoxy]ethyl sulfate?
The canonical SMILES for sodium 2-[2-(2-nonylphenoxy)ethoxy]ethyl sulfate is CCCCCCCCCc1ccccc1OCCOCCOS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[2-(2-nonylphenoxy)ethoxy]ethyl sulfate?
The InChIKey is VXFQJDCYPAQCNG-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H32O6S.Na/c1-2-3-4-5-6-7-8-11-18-12-9-10-13-19(18)24-16-14-23-15-17-25-26(20,21)22;/h9-10,12-13H,2-8,11,14-17H2,1H3,(H,20,21,22);/q;+1/p-1.
What are the key properties of sodium 2-[2-(2-nonylphenoxy)ethoxy]ethyl sulfate?
sodium 2-[2-(2-nonylphenoxy)ethoxy]ethyl sulfate has a molecular weight of 410.51 g/mol, XLogP of 0.86, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[2-(2-nonylphenoxy)ethoxy]ethyl sulfate is sourced from PubChem (CID 161424912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).