3-(2-pentadecylsulfanylethylsulfanyl)propyl dihydrogen phosphate

C20H43O4PS2 — CID 88719644

IUPAC3-(2-pentadecylsulfanylethylsulfanyl)propyl dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCSCCSCCCOP(=O)(O)O
InChIInChI=1S/C20H43O4PS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-26-19-20-27-18-15-16-24-25(21,22)23/h2-20H2,1H3,(H2,21,22,23)
InChIKeyUTFLYSLUEAVIQJ-UHFFFAOYSA-N
MW442.67 g/mol
LogP7.04
Rot. Bonds22

About 3-(2-pentadecylsulfanylethylsulfanyl)propyl dihydrogen phosphate

3-(2-pentadecylsulfanylethylsulfanyl)propyl dihydrogen phosphate (PubChem CID 88719644) has the molecular formula C20H43O4PS2 and a molecular weight of 442.67 g/mol. Its IUPAC name is 3-(2-pentadecylsulfanylethylsulfanyl)propyl dihydrogen phosphate.

Molecular Properties

Compound Name3-(2-pentadecylsulfanylethylsulfanyl)propyl dihydrogen phosphate
PubChem CID88719644
Molecular FormulaC20H43O4PS2
Molecular Weight442.67 g/mol
Exact Mass442.23
IUPAC Name3-(2-pentadecylsulfanylethylsulfanyl)propyl dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCSCCSCCCOP(=O)(O)O
InChIInChI=1S/C20H43O4PS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-26-19-20-27-18-15-16-24-25(21,22)23/h2-20H2,1H3,(H2,21,22,23)
InChIKeyUTFLYSLUEAVIQJ-UHFFFAOYSA-N
XLogP7.04
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.67
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-dodecylsulfanylbutyl dihydrogen phosphate
CID 142701975
4-hexylsulfanylbutyl dihydrogen phosphate
CID 142701984
7-(3-hexadecylsulfanylpropylamino)heptyl dihydrogen phosphate
CID 141312091
bis(4-dodecylsulfanylbutyl) hydrogen phosphate
CID 142701976
3-heptadecylsulfanylpropyl methyl hydrogen phosphate
CID 175908049
octatriacontyl dihydrogen phosphate
CID 140979287
heptyl dihydrogen phosphate;octyl dihydrogen phosphate
CID 160757103
pentatriacontyl dihydrogen phosphate
CID 164897229
hexadecyl dihydrogen phosphate;tetradecyl dihydrogen phosphate
CID 159430233
iron;octadecyl dihydrogen phosphate
CID 175059517
azane;octadecyl dihydrogen phosphate
CID 87905459
dodecyl dihydrogen phosphate;indigane
CID 173026750

Frequently Asked Questions

What is the IUPAC name of 3-(2-pentadecylsulfanylethylsulfanyl)propyl dihydrogen phosphate?
The IUPAC name of 3-(2-pentadecylsulfanylethylsulfanyl)propyl dihydrogen phosphate (CID 88719644) is 3-(2-pentadecylsulfanylethylsulfanyl)propyl dihydrogen phosphate.
What is the SMILES notation for 3-(2-pentadecylsulfanylethylsulfanyl)propyl dihydrogen phosphate?
The canonical SMILES for 3-(2-pentadecylsulfanylethylsulfanyl)propyl dihydrogen phosphate is CCCCCCCCCCCCCCCSCCSCCCOP(=O)(O)O.
What is the InChIKey of 3-(2-pentadecylsulfanylethylsulfanyl)propyl dihydrogen phosphate?
The InChIKey is UTFLYSLUEAVIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43O4PS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-26-19-20-27-18-15-16-24-25(21,22)23/h2-20H2,1H3,(H2,21,22,23).
What are the key properties of 3-(2-pentadecylsulfanylethylsulfanyl)propyl dihydrogen phosphate?
3-(2-pentadecylsulfanylethylsulfanyl)propyl dihydrogen phosphate has a molecular weight of 442.67 g/mol, XLogP of 7.04, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-pentadecylsulfanylethylsulfanyl)propyl dihydrogen phosphate is sourced from PubChem (CID 88719644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).