16-hydroxyhexadecyl hydrogen sulfate

C16H34O5S — CID 57207940

IUPAC16-hydroxyhexadecyl hydrogen sulfate
SMILESO=S(=O)(O)OCCCCCCCCCCCCCCCCO
InChIInChI=1S/C16H34O5S/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-21-22(18,19)20/h17H,1-16H2,(H,18,19,20)
InChIKeyNQIAOHKKZSCOMJ-UHFFFAOYSA-N
MW338.51 g/mol
LogP4.26
Rot. Bonds17

About 16-hydroxyhexadecyl hydrogen sulfate

16-hydroxyhexadecyl hydrogen sulfate (PubChem CID 57207940) has the molecular formula C16H34O5S and a molecular weight of 338.51 g/mol. Its IUPAC name is 16-hydroxyhexadecyl hydrogen sulfate.

Molecular Properties

Compound Name16-hydroxyhexadecyl hydrogen sulfate
PubChem CID57207940
Molecular FormulaC16H34O5S
Molecular Weight338.51 g/mol
Exact Mass338.21
IUPAC Name16-hydroxyhexadecyl hydrogen sulfate
SMILESO=S(=O)(O)OCCCCCCCCCCCCCCCCO
InChIInChI=1S/C16H34O5S/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-21-22(18,19)20/h17H,1-16H2,(H,18,19,20)
InChIKeyNQIAOHKKZSCOMJ-UHFFFAOYSA-N
XLogP4.26
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.51
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

ethane-1,2-diol;3-sulfooxypropyl hydrogen sulfate
CID 129051064
hexadecyl hydrogen sulfate;(Z)-octadec-9-en-1-ol
CID 175110005
decyl hydrogen sulfate;dodecyl hydrogen sulfate
CID 87746197
5-hydroxypentyl methanesulfonate
CID 19894604
lithium 5-hydroxypentyl sulfate
CID 23563916
12-sulfanyldodecyl hydrogen sulfate
CID 118452917
12-hydroxydodecyl sulfate
CID 167388974
CID 87182380
CID 87182380
Sodiumn-tridecylsulphate
CID 131877406
tridecyl hydrogen sulfate;hydrate
CID 88668618
magnesium icosyl hydrogen sulfate
CID 21125099
alumane;octadecyl hydrogen sulfate
CID 175420064

Frequently Asked Questions

What is the IUPAC name of 16-hydroxyhexadecyl hydrogen sulfate?
The IUPAC name of 16-hydroxyhexadecyl hydrogen sulfate (CID 57207940) is 16-hydroxyhexadecyl hydrogen sulfate.
What is the SMILES notation for 16-hydroxyhexadecyl hydrogen sulfate?
The canonical SMILES for 16-hydroxyhexadecyl hydrogen sulfate is O=S(=O)(O)OCCCCCCCCCCCCCCCCO.
What is the InChIKey of 16-hydroxyhexadecyl hydrogen sulfate?
The InChIKey is NQIAOHKKZSCOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O5S/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-21-22(18,19)20/h17H,1-16H2,(H,18,19,20).
What are the key properties of 16-hydroxyhexadecyl hydrogen sulfate?
16-hydroxyhexadecyl hydrogen sulfate has a molecular weight of 338.51 g/mol, XLogP of 4.26, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-hydroxyhexadecyl hydrogen sulfate is sourced from PubChem (CID 57207940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).