hexadecyl hydrogen sulfate

C16H34O4S — CID 8911

IUPAChexadecyl hydrogen sulfate
SMILESCCCCCCCCCCCCCCCCOS(=O)(=O)O
InChIInChI=1S/C16H34O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19/h2-16H2,1H3,(H,17,18,19)
InChIKeyLPTIRUACFKQDHZ-UHFFFAOYSA-N
MW322.51 g/mol
LogP5.29
Rot. Bonds16

About hexadecyl hydrogen sulfate

hexadecyl hydrogen sulfate (PubChem CID 8911) has the molecular formula C16H34O4S and a molecular weight of 322.51 g/mol. Its IUPAC name is hexadecyl hydrogen sulfate.

Molecular Properties

Compound Namehexadecyl hydrogen sulfate
PubChem CID8911
Molecular FormulaC16H34O4S
Molecular Weight322.51 g/mol
Exact Mass322.22
IUPAC Namehexadecyl hydrogen sulfate
SMILESCCCCCCCCCCCCCCCCOS(=O)(=O)O
InChIInChI=1S/C16H34O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19/h2-16H2,1H3,(H,17,18,19)
InChIKeyLPTIRUACFKQDHZ-UHFFFAOYSA-N
XLogP5.29
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
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 hexadecyl hydrogen sulfate?
The IUPAC name of hexadecyl hydrogen sulfate (CID 8911) is hexadecyl hydrogen sulfate.
What is the SMILES notation for hexadecyl hydrogen sulfate?
The canonical SMILES for hexadecyl hydrogen sulfate is CCCCCCCCCCCCCCCCOS(=O)(=O)O.
What is the InChIKey of hexadecyl hydrogen sulfate?
The InChIKey is LPTIRUACFKQDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19/h2-16H2,1H3,(H,17,18,19).
What are the key properties of hexadecyl hydrogen sulfate?
hexadecyl hydrogen sulfate has a molecular weight of 322.51 g/mol, XLogP of 5.29, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl hydrogen sulfate is sourced from PubChem (CID 8911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).