hexadecan-4-yl hydrogen sulfate

C16H34O4S — CID 154632542

IUPAChexadecan-4-yl hydrogen sulfate
SMILESCCCCCCCCCCCCC(CCC)OS(=O)(=O)O
InChIInChI=1S/C16H34O4S/c1-3-5-6-7-8-9-10-11-12-13-15-16(14-4-2)20-21(17,18)19/h16H,3-15H2,1-2H3,(H,17,18,19)
InChIKeyQFILUOLKPIMUAJ-UHFFFAOYSA-N
MW322.51 g/mol
LogP5.29
Rot. Bonds15

About hexadecan-4-yl hydrogen sulfate

hexadecan-4-yl hydrogen sulfate (PubChem CID 154632542) has the molecular formula C16H34O4S and a molecular weight of 322.51 g/mol. Its IUPAC name is hexadecan-4-yl hydrogen sulfate.

Molecular Properties

Compound Namehexadecan-4-yl hydrogen sulfate
PubChem CID154632542
Molecular FormulaC16H34O4S
Molecular Weight322.51 g/mol
Exact Mass322.22
IUPAC Namehexadecan-4-yl hydrogen sulfate
SMILESCCCCCCCCCCCCC(CCC)OS(=O)(=O)O
InChIInChI=1S/C16H34O4S/c1-3-5-6-7-8-9-10-11-12-13-15-16(14-4-2)20-21(17,18)19/h16H,3-15H2,1-2H3,(H,17,18,19)
InChIKeyQFILUOLKPIMUAJ-UHFFFAOYSA-N
XLogP5.29
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.51
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of hexadecan-4-yl hydrogen sulfate?
The IUPAC name of hexadecan-4-yl hydrogen sulfate (CID 154632542) is hexadecan-4-yl hydrogen sulfate.
What is the SMILES notation for hexadecan-4-yl hydrogen sulfate?
The canonical SMILES for hexadecan-4-yl hydrogen sulfate is CCCCCCCCCCCCC(CCC)OS(=O)(=O)O.
What is the InChIKey of hexadecan-4-yl hydrogen sulfate?
The InChIKey is QFILUOLKPIMUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O4S/c1-3-5-6-7-8-9-10-11-12-13-15-16(14-4-2)20-21(17,18)19/h16H,3-15H2,1-2H3,(H,17,18,19).
What are the key properties of hexadecan-4-yl hydrogen sulfate?
hexadecan-4-yl hydrogen sulfate has a molecular weight of 322.51 g/mol, XLogP of 5.29, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecan-4-yl hydrogen sulfate is sourced from PubChem (CID 154632542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).