sodium;sulfuric acid;tetradecyl sulfate

C14H31NaO8S2 — CID 87772875

IUPACsodium;sulfuric acid;tetradecyl sulfate
SMILESCCCCCCCCCCCCCCOS(=O)(=O)[O-].O=S(=O)(O)O.[Na+]
InChIInChI=1S/C14H30O4S.Na.H2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17;;1-5(2,3)4/h2-14H2,1H3,(H,15,16,17);;(H2,1,2,3,4)/q;+1;/p-1
InChIKeyICVBEQYBQAJOFH-UHFFFAOYSA-M
MW414.52 g/mol
LogP0.52
Rot. Bonds14

About sodium;sulfuric acid;tetradecyl sulfate

sodium;sulfuric acid;tetradecyl sulfate (PubChem CID 87772875) has the molecular formula C14H31NaO8S2 and a molecular weight of 414.52 g/mol. Its IUPAC name is sodium;sulfuric acid;tetradecyl sulfate.

Molecular Properties

Compound Namesodium;sulfuric acid;tetradecyl sulfate
PubChem CID87772875
Molecular FormulaC14H31NaO8S2
Molecular Weight414.52 g/mol
Exact Mass414.14
IUPAC Namesodium;sulfuric acid;tetradecyl sulfate
SMILESCCCCCCCCCCCCCCOS(=O)(=O)[O-].O=S(=O)(O)O.[Na+]
InChIInChI=1S/C14H30O4S.Na.H2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17;;1-5(2,3)4/h2-14H2,1H3,(H,15,16,17);;(H2,1,2,3,4)/q;+1;/p-1
InChIKeyICVBEQYBQAJOFH-UHFFFAOYSA-M
XLogP0.52
TPSA141.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 50.52
H-Bond Donors ≤ 52
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 tetradecyl sulfate
CID 23665770
sodium heptacosyl sulfate
CID 155090064
sodium hexyl sulfate
CID 23678858
disodium bis(hexadecyl sulfate)
CID 10394875
sodium pentadecyl sulfate
CID 23700089
sodium;dodecyl hydrogen sulfate;tetradecyl sulfate
CID 88620234
disodium;dodecyl hydrogen sulfate;dodecyl sulfate
CID 173417814
aluminum;sodium;dodecyl sulfate
CID 160751560
sodium;azane;dodecyl hydrogen sulfate;dodecyl sulfate
CID 173283173
sodium;azane;dodecyl sulfate;octyl hydrogen sulfate
CID 173222911
sodium;dodecyl sulfate;bis(oxygen(2-));titanium(4+)
CID 162039562
potassium decyl sulfate
CID 23673657

Frequently Asked Questions

What is the IUPAC name of sodium;sulfuric acid;tetradecyl sulfate?
The IUPAC name of sodium;sulfuric acid;tetradecyl sulfate (CID 87772875) is sodium;sulfuric acid;tetradecyl sulfate.
What is the SMILES notation for sodium;sulfuric acid;tetradecyl sulfate?
The canonical SMILES for sodium;sulfuric acid;tetradecyl sulfate is CCCCCCCCCCCCCCOS(=O)(=O)[O-].O=S(=O)(O)O.[Na+].
What is the InChIKey of sodium;sulfuric acid;tetradecyl sulfate?
The InChIKey is ICVBEQYBQAJOFH-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H30O4S.Na.H2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17;;1-5(2,3)4/h2-14H2,1H3,(H,15,16,17);;(H2,1,2,3,4)/q;+1;/p-1.
What are the key properties of sodium;sulfuric acid;tetradecyl sulfate?
sodium;sulfuric acid;tetradecyl sulfate has a molecular weight of 414.52 g/mol, XLogP of 0.52, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;sulfuric acid;tetradecyl sulfate is sourced from PubChem (CID 87772875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).