[(2S)-2-decoxy-3-dodecylsulfanylpropyl] dihydrogen phosphate

C25H53O5PS — CID 59819538

IUPAC[(2S)-2-decoxy-3-dodecylsulfanylpropyl] dihydrogen phosphate
SMILESCCCCCCCCCCCCSC[C@H](COP(=O)(O)O)OCCCCCCCCCC
InChIInChI=1S/C25H53O5PS/c1-3-5-7-9-11-13-14-16-18-20-22-32-24-25(23-30-31(26,27)28)29-21-19-17-15-12-10-8-6-4-2/h25H,3-24H2,1-2H3,(H2,26,27,28)/t25-/m0/s1
InChIKeyGRJCIXKOALIDNC-VWLOTQADSA-N
MW496.74 g/mol
LogP8.28
Rot. Bonds26

About [(2S)-2-decoxy-3-dodecylsulfanylpropyl] dihydrogen phosphate

[(2S)-2-decoxy-3-dodecylsulfanylpropyl] dihydrogen phosphate (PubChem CID 59819538) has the molecular formula C25H53O5PS and a molecular weight of 496.74 g/mol. Its IUPAC name is [(2S)-2-decoxy-3-dodecylsulfanylpropyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2S)-2-decoxy-3-dodecylsulfanylpropyl] dihydrogen phosphate
PubChem CID59819538
Molecular FormulaC25H53O5PS
Molecular Weight496.74 g/mol
Exact Mass496.34
IUPAC Name[(2S)-2-decoxy-3-dodecylsulfanylpropyl] dihydrogen phosphate
SMILESCCCCCCCCCCCCSC[C@H](COP(=O)(O)O)OCCCCCCCCCC
InChIInChI=1S/C25H53O5PS/c1-3-5-7-9-11-13-14-16-18-20-22-32-24-25(23-30-31(26,27)28)29-21-19-17-15-12-10-8-6-4-2/h25H,3-24H2,1-2H3,(H2,26,27,28)/t25-/m0/s1
InChIKeyGRJCIXKOALIDNC-VWLOTQADSA-N
XLogP8.28
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.74
LogP ≤ 58.28
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

[3-heptadecylsulfanyl-2-[2-(methanesulfonamido)ethoxy]propyl] dihydrogen phosphate
CID 88720479
(2-decoxy-3-pentadecylsulfanylpropyl)phosphonic acid
CID 88507617
2,3-didecoxypropyl dihydrogen phosphate
CID 87439612
(2-decoxy-3-dodecylsulfanylpropoxy)-morpholin-4-ylphosphinic acid
CID 58776122
(3-heptadecylsulfanyl-2-methylpropyl) dihydrogen phosphate
CID 88719844
[(2R)-1-(13-formyloxytridecylsulfanyl)-3-phosphonooxypropan-2-yl] dodecanoate
CID 59521344
[(2R)-1-(15-formyloxypentadecylsulfanyl)-3-phosphonooxypropan-2-yl] tridecanoate
CID 59522205
[(2R)-1-(10-formyloxydecylsulfanyl)-3-phosphonooxypropan-2-yl] dodecanoate
CID 59521812
[(2R)-2-dodecoxy-3-octylsulfanylpropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 177387854
2-[(2-ethoxy-3-hexadecylsulfanylpropoxy)-hydroxyphosphoryl]oxyethyl-triethylazanium bromide
CID 45266103
4-dodecylsulfanylbutyl dihydrogen phosphate
CID 142701975
4-hexylsulfanylbutyl dihydrogen phosphate
CID 142701984

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-decoxy-3-dodecylsulfanylpropyl] dihydrogen phosphate?
The IUPAC name of [(2S)-2-decoxy-3-dodecylsulfanylpropyl] dihydrogen phosphate (CID 59819538) is [(2S)-2-decoxy-3-dodecylsulfanylpropyl] dihydrogen phosphate.
What is the SMILES notation for [(2S)-2-decoxy-3-dodecylsulfanylpropyl] dihydrogen phosphate?
The canonical SMILES for [(2S)-2-decoxy-3-dodecylsulfanylpropyl] dihydrogen phosphate is CCCCCCCCCCCCSC[C@H](COP(=O)(O)O)OCCCCCCCCCC.
What is the InChIKey of [(2S)-2-decoxy-3-dodecylsulfanylpropyl] dihydrogen phosphate?
The InChIKey is GRJCIXKOALIDNC-VWLOTQADSA-N. The full InChI is InChI=1S/C25H53O5PS/c1-3-5-7-9-11-13-14-16-18-20-22-32-24-25(23-30-31(26,27)28)29-21-19-17-15-12-10-8-6-4-2/h25H,3-24H2,1-2H3,(H2,26,27,28)/t25-/m0/s1.
What are the key properties of [(2S)-2-decoxy-3-dodecylsulfanylpropyl] dihydrogen phosphate?
[(2S)-2-decoxy-3-dodecylsulfanylpropyl] dihydrogen phosphate has a molecular weight of 496.74 g/mol, XLogP of 8.28, 26 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-decoxy-3-dodecylsulfanylpropyl] dihydrogen phosphate is sourced from PubChem (CID 59819538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).