(2-decoxy-3-pentadecylsulfanylpropyl)phosphonic acid

C28H59O4PS — CID 88507617

IUPAC(2-decoxy-3-pentadecylsulfanylpropyl)phosphonic acid
SMILESCCCCCCCCCCCCCCCSCC(CP(=O)(O)O)OCCCCCCCCCC
InChIInChI=1S/C28H59O4PS/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-34-27-28(26-33(29,30)31)32-24-22-20-18-12-10-8-6-4-2/h28H,3-27H2,1-2H3,(H2,29,30,31)
InChIKeyVGZTUOQVWDLVLA-UHFFFAOYSA-N
MW522.82 g/mol
LogP9.51
Rot. Bonds28

About (2-decoxy-3-pentadecylsulfanylpropyl)phosphonic acid

(2-decoxy-3-pentadecylsulfanylpropyl)phosphonic acid (PubChem CID 88507617) has the molecular formula C28H59O4PS and a molecular weight of 522.82 g/mol. Its IUPAC name is (2-decoxy-3-pentadecylsulfanylpropyl)phosphonic acid.

Molecular Properties

Compound Name(2-decoxy-3-pentadecylsulfanylpropyl)phosphonic acid
PubChem CID88507617
Molecular FormulaC28H59O4PS
Molecular Weight522.82 g/mol
Exact Mass522.39
IUPAC Name(2-decoxy-3-pentadecylsulfanylpropyl)phosphonic acid
SMILESCCCCCCCCCCCCCCCSCC(CP(=O)(O)O)OCCCCCCCCCC
InChIInChI=1S/C28H59O4PS/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-34-27-28(26-33(29,30)31)32-24-22-20-18-12-10-8-6-4-2/h28H,3-27H2,1-2H3,(H2,29,30,31)
InChIKeyVGZTUOQVWDLVLA-UHFFFAOYSA-N
XLogP9.51
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.82
LogP ≤ 59.51
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

[(2S)-2-decoxy-3-dodecylsulfanylpropyl] dihydrogen phosphate
CID 59819538
2,3-bis(undecylsulfanyl)propylphosphonic acid
CID 88507779
(1-decylsulfanyl-3-dodecoxypropan-2-yl)phosphonic acid
CID 88507751
(4-hexadecylsulfanyl-3-methoxybutyl)phosphonic acid
CID 85135224
(2-decoxy-3-dodecylsulfanylpropoxy)-morpholin-4-ylphosphinic acid
CID 58776122
[3-heptadecylsulfanyl-2-[2-(methanesulfonamido)ethoxy]propyl] dihydrogen phosphate
CID 88720479
[(2R)-2-dodecoxy-3-octylsulfanylpropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 177387854
4-dodecylsulfanylbutyl dihydrogen phosphate
CID 142701975
bis(4-dodecylsulfanylbutyl) hydrogen phosphate
CID 142701976
4-hexylsulfanylbutyl dihydrogen phosphate
CID 142701984
2-ethoxy-3-hexadecylsulfanylpropan-1-ol
CID 14282492
5-[(E)-hexadec-9-enoxy]-6-hexadecylsulfanylhexane-1,2-diol
CID 173128660

Frequently Asked Questions

What is the IUPAC name of (2-decoxy-3-pentadecylsulfanylpropyl)phosphonic acid?
The IUPAC name of (2-decoxy-3-pentadecylsulfanylpropyl)phosphonic acid (CID 88507617) is (2-decoxy-3-pentadecylsulfanylpropyl)phosphonic acid.
What is the SMILES notation for (2-decoxy-3-pentadecylsulfanylpropyl)phosphonic acid?
The canonical SMILES for (2-decoxy-3-pentadecylsulfanylpropyl)phosphonic acid is CCCCCCCCCCCCCCCSCC(CP(=O)(O)O)OCCCCCCCCCC.
What is the InChIKey of (2-decoxy-3-pentadecylsulfanylpropyl)phosphonic acid?
The InChIKey is VGZTUOQVWDLVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H59O4PS/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-34-27-28(26-33(29,30)31)32-24-22-20-18-12-10-8-6-4-2/h28H,3-27H2,1-2H3,(H2,29,30,31).
What are the key properties of (2-decoxy-3-pentadecylsulfanylpropyl)phosphonic acid?
(2-decoxy-3-pentadecylsulfanylpropyl)phosphonic acid has a molecular weight of 522.82 g/mol, XLogP of 9.51, 28 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-decoxy-3-pentadecylsulfanylpropyl)phosphonic acid is sourced from PubChem (CID 88507617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).