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

C23H49O5PS — CID 142941541

IUPAC3-(3-decylsulfanyldecan-2-yloxy)propyl dihydrogen phosphate
SMILESCCCCCCCCCCSC(CCCCCCC)C(C)OCCCOP(=O)(O)O
InChIInChI=1S/C23H49O5PS/c1-4-6-8-10-11-12-14-16-21-30-23(18-15-13-9-7-5-2)22(3)27-19-17-20-28-29(24,25)26/h22-23H,4-21H2,1-3H3,(H2,24,25,26)
InChIKeyQIMQNXCMISYQCG-UHFFFAOYSA-N
MW468.68 g/mol
LogP7.49
Rot. Bonds23

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

3-(3-decylsulfanyldecan-2-yloxy)propyl dihydrogen phosphate (PubChem CID 142941541) has the molecular formula C23H49O5PS and a molecular weight of 468.68 g/mol. Its IUPAC name is 3-(3-decylsulfanyldecan-2-yloxy)propyl dihydrogen phosphate.

Molecular Properties

Compound Name3-(3-decylsulfanyldecan-2-yloxy)propyl dihydrogen phosphate
PubChem CID142941541
Molecular FormulaC23H49O5PS
Molecular Weight468.68 g/mol
Exact Mass468.30
IUPAC Name3-(3-decylsulfanyldecan-2-yloxy)propyl dihydrogen phosphate
SMILESCCCCCCCCCCSC(CCCCCCC)C(C)OCCCOP(=O)(O)O
InChIInChI=1S/C23H49O5PS/c1-4-6-8-10-11-12-14-16-21-30-23(18-15-13-9-7-5-2)22(3)27-19-17-20-28-29(24,25)26/h22-23H,4-21H2,1-3H3,(H2,24,25,26)
InChIKeyQIMQNXCMISYQCG-UHFFFAOYSA-N
XLogP7.49
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.68
LogP ≤ 57.49
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-(3-undecylsulfanyldecan-2-yloxy)propyl dihydrogen phosphate
CID 142941544
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-decylsulfanyldecan-2-yloxy)propyl dihydrogen phosphate?
The IUPAC name of 3-(3-decylsulfanyldecan-2-yloxy)propyl dihydrogen phosphate (CID 142941541) is 3-(3-decylsulfanyldecan-2-yloxy)propyl dihydrogen phosphate.
What is the SMILES notation for 3-(3-decylsulfanyldecan-2-yloxy)propyl dihydrogen phosphate?
The canonical SMILES for 3-(3-decylsulfanyldecan-2-yloxy)propyl dihydrogen phosphate is CCCCCCCCCCSC(CCCCCCC)C(C)OCCCOP(=O)(O)O.
What is the InChIKey of 3-(3-decylsulfanyldecan-2-yloxy)propyl dihydrogen phosphate?
The InChIKey is QIMQNXCMISYQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H49O5PS/c1-4-6-8-10-11-12-14-16-21-30-23(18-15-13-9-7-5-2)22(3)27-19-17-20-28-29(24,25)26/h22-23H,4-21H2,1-3H3,(H2,24,25,26).
What are the key properties of 3-(3-decylsulfanyldecan-2-yloxy)propyl dihydrogen phosphate?
3-(3-decylsulfanyldecan-2-yloxy)propyl dihydrogen phosphate has a molecular weight of 468.68 g/mol, XLogP of 7.49, 23 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-decylsulfanyldecan-2-yloxy)propyl dihydrogen phosphate is sourced from PubChem (CID 142941541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).