octadecan-9-yl sulfo sulfate

C18H38O7S2 — CID 154422856

IUPACoctadecan-9-yl sulfo sulfate
SMILESCCCCCCCCCC(CCCCCCCC)OS(=O)(=O)OS(=O)(=O)O
InChIInChI=1S/C18H38O7S2/c1-3-5-7-9-11-13-15-17-18(16-14-12-10-8-6-4-2)24-27(22,23)25-26(19,20)21/h18H,3-17H2,1-2H3,(H,19,20,21)
InChIKeyCYZSBUAXGUEQRF-UHFFFAOYSA-N
MW430.63 g/mol
LogP5.33
Rot. Bonds19

About octadecan-9-yl sulfo sulfate

octadecan-9-yl sulfo sulfate (PubChem CID 154422856) has the molecular formula C18H38O7S2 and a molecular weight of 430.63 g/mol. Its IUPAC name is octadecan-9-yl sulfo sulfate.

Molecular Properties

Compound Nameoctadecan-9-yl sulfo sulfate
PubChem CID154422856
Molecular FormulaC18H38O7S2
Molecular Weight430.63 g/mol
Exact Mass430.21
IUPAC Nameoctadecan-9-yl sulfo sulfate
SMILESCCCCCCCCCC(CCCCCCCC)OS(=O)(=O)OS(=O)(=O)O
InChIInChI=1S/C18H38O7S2/c1-3-5-7-9-11-13-15-17-18(16-14-12-10-8-6-4-2)24-27(22,23)25-26(19,20)21/h18H,3-17H2,1-2H3,(H,19,20,21)
InChIKeyCYZSBUAXGUEQRF-UHFFFAOYSA-N
XLogP5.33
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.63
LogP ≤ 55.33
H-Bond Donors ≤ 51
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'}

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Related Compounds

dodecan-5-yl hydrogen sulfate;zinc
CID 174762801
sodium dodecan-6-yloxysulfonyl sulfate
CID 156772479
1-hydroxyhenicosan-3-yl hydrogen sulfate
CID 150445681
decan-3-yl hydrogen sulfate
CID 88755449
dodecyl tetratriacontan-17-yl sulfate
CID 175535466
azane;ethyl heptatriacontan-19-yl sulfate
CID 175273797
ethyl hexadecan-4-yl sulfate
CID 174417730
nonacosan-11-yl methanesulfonate
CID 162497235
heptatriacontan-19-yl methanesulfonate
CID 59202246
2-oxononadecan-10-yl hydrogen sulfate
CID 158336090
2-dodecyltetradecoxy sulfo sulfate
CID 162228466
1-(dimethylamino)tetradecan-2-yl hydrogen sulfate
CID 88639547

Frequently Asked Questions

What is the IUPAC name of octadecan-9-yl sulfo sulfate?
The IUPAC name of octadecan-9-yl sulfo sulfate (CID 154422856) is octadecan-9-yl sulfo sulfate.
What is the SMILES notation for octadecan-9-yl sulfo sulfate?
The canonical SMILES for octadecan-9-yl sulfo sulfate is CCCCCCCCCC(CCCCCCCC)OS(=O)(=O)OS(=O)(=O)O.
What is the InChIKey of octadecan-9-yl sulfo sulfate?
The InChIKey is CYZSBUAXGUEQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O7S2/c1-3-5-7-9-11-13-15-17-18(16-14-12-10-8-6-4-2)24-27(22,23)25-26(19,20)21/h18H,3-17H2,1-2H3,(H,19,20,21).
What are the key properties of octadecan-9-yl sulfo sulfate?
octadecan-9-yl sulfo sulfate has a molecular weight of 430.63 g/mol, XLogP of 5.33, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for octadecan-9-yl sulfo sulfate is sourced from PubChem (CID 154422856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).