(2-decoxy-3-dodecylsulfanylpropoxy)-morpholin-4-ylphosphinic acid

C29H60NO5PS — CID 58776122

IUPAC(2-decoxy-3-dodecylsulfanylpropoxy)-morpholin-4-ylphosphinic acid
SMILESCCCCCCCCCCCCSCC(COP(=O)(O)N1CCOCC1)OCCCCCCCCCC
InChIInChI=1S/C29H60NO5PS/c1-3-5-7-9-11-13-14-16-18-20-26-37-28-29(34-23-19-17-15-12-10-8-6-4-2)27-35-36(31,32)30-21-24-33-25-22-30/h29H,3-28H2,1-2H3,(H,31,32)
InChIKeyINRXFJALRFCMJU-UHFFFAOYSA-N
MW565.84 g/mol
LogP8.62
Rot. Bonds27

About (2-decoxy-3-dodecylsulfanylpropoxy)-morpholin-4-ylphosphinic acid

(2-decoxy-3-dodecylsulfanylpropoxy)-morpholin-4-ylphosphinic acid (PubChem CID 58776122) has the molecular formula C29H60NO5PS and a molecular weight of 565.84 g/mol. Its IUPAC name is (2-decoxy-3-dodecylsulfanylpropoxy)-morpholin-4-ylphosphinic acid.

Molecular Properties

Compound Name(2-decoxy-3-dodecylsulfanylpropoxy)-morpholin-4-ylphosphinic acid
PubChem CID58776122
Molecular FormulaC29H60NO5PS
Molecular Weight565.84 g/mol
Exact Mass565.39
IUPAC Name(2-decoxy-3-dodecylsulfanylpropoxy)-morpholin-4-ylphosphinic acid
SMILESCCCCCCCCCCCCSCC(COP(=O)(O)N1CCOCC1)OCCCCCCCCCC
InChIInChI=1S/C29H60NO5PS/c1-3-5-7-9-11-13-14-16-18-20-26-37-28-29(34-23-19-17-15-12-10-8-6-4-2)27-35-36(31,32)30-21-24-33-25-22-30/h29H,3-28H2,1-2H3,(H,31,32)
InChIKeyINRXFJALRFCMJU-UHFFFAOYSA-N
XLogP8.62
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.84
LogP ≤ 58.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[(2S)-2-decoxy-3-dodecylsulfanylpropyl] dihydrogen phosphate
CID 59819538
(2-decoxy-3-pentadecylsulfanylpropyl)phosphonic acid
CID 88507617
[(2R)-2-dodecoxy-3-octylsulfanylpropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 177387854
4-(1-hexylsulfanylheptan-2-yloxymethyl)morpholine
CID 138857567
[3-heptadecylsulfanyl-2-[2-(methanesulfonamido)ethoxy]propyl] dihydrogen phosphate
CID 88720479
2-[(2-ethoxy-3-hexadecylsulfanylpropoxy)-hydroxyphosphoryl]oxyethyl-triethylazanium bromide
CID 45266103
2-[hydroxy-[2-(2-methylsulfonylethoxy)-3-octadecylsulfanylpropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 88726765
[(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
[(2S)-2-decoxy-3-dodecylsulfanylpropyl] [(2S,3S,5R)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 145484359
2-hexoxy-3-morpholin-4-ylpropane-1-sulfonic acid
CID 129040791

Frequently Asked Questions

What is the IUPAC name of (2-decoxy-3-dodecylsulfanylpropoxy)-morpholin-4-ylphosphinic acid?
The IUPAC name of (2-decoxy-3-dodecylsulfanylpropoxy)-morpholin-4-ylphosphinic acid (CID 58776122) is (2-decoxy-3-dodecylsulfanylpropoxy)-morpholin-4-ylphosphinic acid.
What is the SMILES notation for (2-decoxy-3-dodecylsulfanylpropoxy)-morpholin-4-ylphosphinic acid?
The canonical SMILES for (2-decoxy-3-dodecylsulfanylpropoxy)-morpholin-4-ylphosphinic acid is CCCCCCCCCCCCSCC(COP(=O)(O)N1CCOCC1)OCCCCCCCCCC.
What is the InChIKey of (2-decoxy-3-dodecylsulfanylpropoxy)-morpholin-4-ylphosphinic acid?
The InChIKey is INRXFJALRFCMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H60NO5PS/c1-3-5-7-9-11-13-14-16-18-20-26-37-28-29(34-23-19-17-15-12-10-8-6-4-2)27-35-36(31,32)30-21-24-33-25-22-30/h29H,3-28H2,1-2H3,(H,31,32).
What are the key properties of (2-decoxy-3-dodecylsulfanylpropoxy)-morpholin-4-ylphosphinic acid?
(2-decoxy-3-dodecylsulfanylpropoxy)-morpholin-4-ylphosphinic acid has a molecular weight of 565.84 g/mol, XLogP of 8.62, 27 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-decoxy-3-dodecylsulfanylpropoxy)-morpholin-4-ylphosphinic acid is sourced from PubChem (CID 58776122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).