sodium 1-(1-dodecoxyethoxy)ethyl sulfate

C16H33NaO6S — CID 23719523

IUPACsodium 1-(1-dodecoxyethoxy)ethyl sulfate
SMILESCCCCCCCCCCCCOC(C)OC(C)OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C16H34O6S.Na/c1-4-5-6-7-8-9-10-11-12-13-14-20-15(2)21-16(3)22-23(17,18)19;/h15-16H,4-14H2,1-3H3,(H,17,18,19);/q;+1/p-1
InChIKeyNFCQJFOCVWFSTB-UHFFFAOYSA-M
MW376.49 g/mol
LogP1.11
Rot. Bonds16

About sodium 1-(1-dodecoxyethoxy)ethyl sulfate

sodium 1-(1-dodecoxyethoxy)ethyl sulfate (PubChem CID 23719523) has the molecular formula C16H33NaO6S and a molecular weight of 376.49 g/mol. Its IUPAC name is sodium 1-(1-dodecoxyethoxy)ethyl sulfate.

Molecular Properties

Compound Namesodium 1-(1-dodecoxyethoxy)ethyl sulfate
PubChem CID23719523
Molecular FormulaC16H33NaO6S
Molecular Weight376.49 g/mol
Exact Mass376.19
IUPAC Namesodium 1-(1-dodecoxyethoxy)ethyl sulfate
SMILESCCCCCCCCCCCCOC(C)OC(C)OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C16H34O6S.Na/c1-4-5-6-7-8-9-10-11-12-13-14-20-15(2)21-16(3)22-23(17,18)19;/h15-16H,4-14H2,1-3H3,(H,17,18,19);/q;+1/p-1
InChIKeyNFCQJFOCVWFSTB-UHFFFAOYSA-M
XLogP1.11
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

1-(1-hexoxyethoxy)ethanol
CID 22559456
lithium 1-undecoxybutyl sulfate
CID 88642702
trisodium;2-(1-dodecoxyethoxy)-3-sulfonatobutanedioate
CID 173449208
1-dodecoxyethyl hydrogen sulfate
CID 20975887
sodium 1-[1-[1-[1-[1-[1-[1-[1-[1-[1-[1-[1-[1-(1-dodecoxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl sulfate
CID 175684919
sodium hexyl sulfate
CID 23678858
disodium bis(hexadecyl sulfate)
CID 10394875
CID 136849236
CID 136849236
sodium tetradecyl sulfate
CID 23665770
sodium heptacosyl sulfate
CID 155090064
CID 136849214
CID 136849214
sodium pentadecyl sulfate
CID 23700089

Frequently Asked Questions

What is the IUPAC name of sodium 1-(1-dodecoxyethoxy)ethyl sulfate?
The IUPAC name of sodium 1-(1-dodecoxyethoxy)ethyl sulfate (CID 23719523) is sodium 1-(1-dodecoxyethoxy)ethyl sulfate.
What is the SMILES notation for sodium 1-(1-dodecoxyethoxy)ethyl sulfate?
The canonical SMILES for sodium 1-(1-dodecoxyethoxy)ethyl sulfate is CCCCCCCCCCCCOC(C)OC(C)OS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1-(1-dodecoxyethoxy)ethyl sulfate?
The InChIKey is NFCQJFOCVWFSTB-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H34O6S.Na/c1-4-5-6-7-8-9-10-11-12-13-14-20-15(2)21-16(3)22-23(17,18)19;/h15-16H,4-14H2,1-3H3,(H,17,18,19);/q;+1/p-1.
What are the key properties of sodium 1-(1-dodecoxyethoxy)ethyl sulfate?
sodium 1-(1-dodecoxyethoxy)ethyl sulfate has a molecular weight of 376.49 g/mol, XLogP of 1.11, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-(1-dodecoxyethoxy)ethyl sulfate is sourced from PubChem (CID 23719523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).