3-(3-undecylsulfanyldecan-2-yloxy)propyl dihydrogen phosphate

C24H51O5PS — CID 142941544

IUPAC3-(3-undecylsulfanyldecan-2-yloxy)propyl dihydrogen phosphate
SMILESCCCCCCCCCCCSC(CCCCCCC)C(C)OCCCOP(=O)(O)O
InChIInChI=1S/C24H51O5PS/c1-4-6-8-10-11-12-13-15-17-22-31-24(19-16-14-9-7-5-2)23(3)28-20-18-21-29-30(25,26)27/h23-24H,4-22H2,1-3H3,(H2,25,26,27)
InChIKeyZNGDTWNEZFFHSB-UHFFFAOYSA-N
MW482.71 g/mol
LogP7.88
Rot. Bonds24

About 3-(3-undecylsulfanyldecan-2-yloxy)propyl dihydrogen phosphate

3-(3-undecylsulfanyldecan-2-yloxy)propyl dihydrogen phosphate (PubChem CID 142941544) has the molecular formula C24H51O5PS and a molecular weight of 482.71 g/mol. Its IUPAC name is 3-(3-undecylsulfanyldecan-2-yloxy)propyl dihydrogen phosphate.

Molecular Properties

Compound Name3-(3-undecylsulfanyldecan-2-yloxy)propyl dihydrogen phosphate
PubChem CID142941544
Molecular FormulaC24H51O5PS
Molecular Weight482.71 g/mol
Exact Mass482.32
IUPAC Name3-(3-undecylsulfanyldecan-2-yloxy)propyl dihydrogen phosphate
SMILESCCCCCCCCCCCSC(CCCCCCC)C(C)OCCCOP(=O)(O)O
InChIInChI=1S/C24H51O5PS/c1-4-6-8-10-11-12-13-15-17-22-31-24(19-16-14-9-7-5-2)23(3)28-20-18-21-29-30(25,26)27/h23-24H,4-22H2,1-3H3,(H2,25,26,27)
InChIKeyZNGDTWNEZFFHSB-UHFFFAOYSA-N
XLogP7.88
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.71
LogP ≤ 57.88
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'}

Analyze 3-(3-undecylsulfanyldecan-2-yloxy)propyl dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-decylsulfanyldecan-2-yloxy)propyl dihydrogen phosphate
CID 142941541
3-decylsulfanyl-2-[3-[3-(3-decylsulfanyldecan-2-yloxy)propoxy]propoxy]decane
CID 142755598
3-(3-undecylsulfonyldecan-2-yloxy)propyl dihydrogen phosphate
CID 142941546
3-(3-dodecylsulfonyldecan-2-yloxy)propyl dihydrogen phosphate
CID 142941551
3-[(2S,3R)-3-(8-cyclohexyloctylsulfanyl)decan-2-yl]oxypropoxy-methoxycarbonylphosphinic acid
CID 57263249
3-dodecylsulfanyldecan-2-ylperoxycarbonyl(propoxy)phosphinic acid
CID 23284301
4-dodecylsulfanylbutyl dihydrogen phosphate
CID 142701975
4-hexylsulfanylbutyl dihydrogen phosphate
CID 142701984
[carboxy-[3-(3-dodecylsulfanylnonan-2-yloxy)propoxy]-hydroxymethyl]-oxophosphanium
CID 154131748
octatriacontyl dihydrogen phosphate
CID 140979287
heptyl dihydrogen phosphate;octyl dihydrogen phosphate
CID 160757103
pentatriacontyl dihydrogen phosphate
CID 164897229

Frequently Asked Questions

What is the IUPAC name of 3-(3-undecylsulfanyldecan-2-yloxy)propyl dihydrogen phosphate?
The IUPAC name of 3-(3-undecylsulfanyldecan-2-yloxy)propyl dihydrogen phosphate (CID 142941544) is 3-(3-undecylsulfanyldecan-2-yloxy)propyl dihydrogen phosphate.
What is the SMILES notation for 3-(3-undecylsulfanyldecan-2-yloxy)propyl dihydrogen phosphate?
The canonical SMILES for 3-(3-undecylsulfanyldecan-2-yloxy)propyl dihydrogen phosphate is CCCCCCCCCCCSC(CCCCCCC)C(C)OCCCOP(=O)(O)O.
What is the InChIKey of 3-(3-undecylsulfanyldecan-2-yloxy)propyl dihydrogen phosphate?
The InChIKey is ZNGDTWNEZFFHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H51O5PS/c1-4-6-8-10-11-12-13-15-17-22-31-24(19-16-14-9-7-5-2)23(3)28-20-18-21-29-30(25,26)27/h23-24H,4-22H2,1-3H3,(H2,25,26,27).
What are the key properties of 3-(3-undecylsulfanyldecan-2-yloxy)propyl dihydrogen phosphate?
3-(3-undecylsulfanyldecan-2-yloxy)propyl dihydrogen phosphate has a molecular weight of 482.71 g/mol, XLogP of 7.88, 24 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-undecylsulfanyldecan-2-yloxy)propyl dihydrogen phosphate is sourced from PubChem (CID 142941544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).