[2-(hexadecylsulfanylmethyl)-3-methylsulfinylpropyl] dihydrogen phosphate

C21H45O5PS2 — CID 88720402

IUPAC[2-(hexadecylsulfanylmethyl)-3-methylsulfinylpropyl] dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCSCC(COP(=O)(O)O)CS(C)=O
InChIInChI=1S/C21H45O5PS2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28-19-21(20-29(2)25)18-26-27(22,23)24/h21H,3-20H2,1-2H3,(H2,22,23,24)
InChIKeyFQXVBOWRNCBCJE-UHFFFAOYSA-N
MW472.69 g/mol
LogP6.30
Rot. Bonds22

About [2-(hexadecylsulfanylmethyl)-3-methylsulfinylpropyl] dihydrogen phosphate

[2-(hexadecylsulfanylmethyl)-3-methylsulfinylpropyl] dihydrogen phosphate (PubChem CID 88720402) has the molecular formula C21H45O5PS2 and a molecular weight of 472.69 g/mol. Its IUPAC name is [2-(hexadecylsulfanylmethyl)-3-methylsulfinylpropyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-(hexadecylsulfanylmethyl)-3-methylsulfinylpropyl] dihydrogen phosphate
PubChem CID88720402
Molecular FormulaC21H45O5PS2
Molecular Weight472.69 g/mol
Exact Mass472.24
IUPAC Name[2-(hexadecylsulfanylmethyl)-3-methylsulfinylpropyl] dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCSCC(COP(=O)(O)O)CS(C)=O
InChIInChI=1S/C21H45O5PS2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28-19-21(20-29(2)25)18-26-27(22,23)24/h21H,3-20H2,1-2H3,(H2,22,23,24)
InChIKeyFQXVBOWRNCBCJE-UHFFFAOYSA-N
XLogP6.30
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.69
LogP ≤ 56.30
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-methylpropyl) dihydrogen phosphate
CID 88719844
[(2S)-2-decoxy-3-dodecylsulfanylpropyl] dihydrogen phosphate
CID 59819538
2-(hexadecylsulfanylmethyl)penta-3,4-dienyl dihydrogen phosphate
CID 88720639
4-dodecylsulfanylbutyl dihydrogen phosphate
CID 142701975
4-hexylsulfanylbutyl dihydrogen phosphate
CID 142701984
(4-bromo-1-hexadecylsulfanyl-5-phosphonooxypentan-2-yl) acetate
CID 88742053
3-(2-pentadecylsulfanylethylsulfanyl)propyl dihydrogen phosphate
CID 88719644
[3-heptadecylsulfanyl-2-[2-(methanesulfonamido)ethoxy]propyl] dihydrogen phosphate
CID 88720479
[(2R)-1-(13-formyloxytridecylsulfanyl)-3-phosphonooxypropan-2-yl] dodecanoate
CID 59521344
[(2R)-1-(10-formyloxydecylsulfanyl)-3-phosphonooxypropan-2-yl] dodecanoate
CID 59521812
[(2R)-1-(15-formyloxypentadecylsulfanyl)-3-phosphonooxypropan-2-yl] tridecanoate
CID 59522205
(1-decylsulfanyl-3-dodecoxypropan-2-yl)phosphonic acid
CID 88507751

Frequently Asked Questions

What is the IUPAC name of [2-(hexadecylsulfanylmethyl)-3-methylsulfinylpropyl] dihydrogen phosphate?
The IUPAC name of [2-(hexadecylsulfanylmethyl)-3-methylsulfinylpropyl] dihydrogen phosphate (CID 88720402) is [2-(hexadecylsulfanylmethyl)-3-methylsulfinylpropyl] dihydrogen phosphate.
What is the SMILES notation for [2-(hexadecylsulfanylmethyl)-3-methylsulfinylpropyl] dihydrogen phosphate?
The canonical SMILES for [2-(hexadecylsulfanylmethyl)-3-methylsulfinylpropyl] dihydrogen phosphate is CCCCCCCCCCCCCCCCSCC(COP(=O)(O)O)CS(C)=O.
What is the InChIKey of [2-(hexadecylsulfanylmethyl)-3-methylsulfinylpropyl] dihydrogen phosphate?
The InChIKey is FQXVBOWRNCBCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45O5PS2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28-19-21(20-29(2)25)18-26-27(22,23)24/h21H,3-20H2,1-2H3,(H2,22,23,24).
What are the key properties of [2-(hexadecylsulfanylmethyl)-3-methylsulfinylpropyl] dihydrogen phosphate?
[2-(hexadecylsulfanylmethyl)-3-methylsulfinylpropyl] dihydrogen phosphate has a molecular weight of 472.69 g/mol, XLogP of 6.30, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hexadecylsulfanylmethyl)-3-methylsulfinylpropyl] dihydrogen phosphate is sourced from PubChem (CID 88720402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).