4-octadecylsulfanylpentan-2-yl dihydrogen phosphate

C23H49O4PS — CID 88719780

IUPAC4-octadecylsulfanylpentan-2-yl dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCSC(C)CC(C)OP(=O)(O)O
InChIInChI=1S/C23H49O4PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29-23(3)21-22(2)27-28(24,25)26/h22-23H,4-21H2,1-3H3,(H2,24,25,26)
InChIKeyVOUNTUIZDLEPSV-UHFFFAOYSA-N
MW452.68 g/mol
LogP8.26
Rot. Bonds22

About 4-octadecylsulfanylpentan-2-yl dihydrogen phosphate

4-octadecylsulfanylpentan-2-yl dihydrogen phosphate (PubChem CID 88719780) has the molecular formula C23H49O4PS and a molecular weight of 452.68 g/mol. Its IUPAC name is 4-octadecylsulfanylpentan-2-yl dihydrogen phosphate.

Molecular Properties

Compound Name4-octadecylsulfanylpentan-2-yl dihydrogen phosphate
PubChem CID88719780
Molecular FormulaC23H49O4PS
Molecular Weight452.68 g/mol
Exact Mass452.31
IUPAC Name4-octadecylsulfanylpentan-2-yl dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCSC(C)CC(C)OP(=O)(O)O
InChIInChI=1S/C23H49O4PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29-23(3)21-22(2)27-28(24,25)26/h22-23H,4-21H2,1-3H3,(H2,24,25,26)
InChIKeyVOUNTUIZDLEPSV-UHFFFAOYSA-N
XLogP8.26
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.68
LogP ≤ 58.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-hexadecylsulfanylethyl dihydrogen phosphate
CID 140560713
1-dodecylsulfanylethoxy dihydrogen phosphate
CID 87744640
tris(1-dodecylsulfanylethyl) phosphate
CID 87744810
tris(1-hexylsulfanylethyl) phosphate
CID 87744029
(3-heptadecylsulfanyl-2-methylpropyl) dihydrogen phosphate
CID 88719844
1-[di(octadecanoyl)amino]propan-2-yl dihydrogen phosphate
CID 146675057
pentadecan-6-yl dihydrogen phosphate
CID 22719349
dotriacontan-16-yl dihydrogen phosphate
CID 87532136
(3-heptan-2-yl-4-methylnonan-2-yl) dihydrogen phosphate
CID 175461912
1-(2-hexylsulfanylpropylsulfanyl)hexane
CID 4232997
methyl 3-nonylsulfanylbutanoate
CID 66115524
ethyl 3-octylsulfanylbutanoate
CID 101473802

Frequently Asked Questions

What is the IUPAC name of 4-octadecylsulfanylpentan-2-yl dihydrogen phosphate?
The IUPAC name of 4-octadecylsulfanylpentan-2-yl dihydrogen phosphate (CID 88719780) is 4-octadecylsulfanylpentan-2-yl dihydrogen phosphate.
What is the SMILES notation for 4-octadecylsulfanylpentan-2-yl dihydrogen phosphate?
The canonical SMILES for 4-octadecylsulfanylpentan-2-yl dihydrogen phosphate is CCCCCCCCCCCCCCCCCCSC(C)CC(C)OP(=O)(O)O.
What is the InChIKey of 4-octadecylsulfanylpentan-2-yl dihydrogen phosphate?
The InChIKey is VOUNTUIZDLEPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H49O4PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29-23(3)21-22(2)27-28(24,25)26/h22-23H,4-21H2,1-3H3,(H2,24,25,26).
What are the key properties of 4-octadecylsulfanylpentan-2-yl dihydrogen phosphate?
4-octadecylsulfanylpentan-2-yl dihydrogen phosphate has a molecular weight of 452.68 g/mol, XLogP of 8.26, 22 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octadecylsulfanylpentan-2-yl dihydrogen phosphate is sourced from PubChem (CID 88719780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).