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

C24H51O7PS — CID 142941546

IUPAC3-(3-undecylsulfonyldecan-2-yloxy)propyl dihydrogen phosphate
SMILESCCCCCCCCCCCS(=O)(=O)C(CCCCCCC)C(C)OCCCOP(=O)(O)O
InChIInChI=1S/C24H51O7PS/c1-4-6-8-10-11-12-13-15-17-22-33(28,29)24(19-16-14-9-7-5-2)23(3)30-20-18-21-31-32(25,26)27/h23-24H,4-22H2,1-3H3,(H2,25,26,27)
InChIKeyFGKSRQWMOFSDET-UHFFFAOYSA-N
MW514.71 g/mol
LogP6.57
Rot. Bonds24

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

3-(3-undecylsulfonyldecan-2-yloxy)propyl dihydrogen phosphate (PubChem CID 142941546) has the molecular formula C24H51O7PS and a molecular weight of 514.71 g/mol. Its IUPAC name is 3-(3-undecylsulfonyldecan-2-yloxy)propyl dihydrogen phosphate.

Molecular Properties

Compound Name3-(3-undecylsulfonyldecan-2-yloxy)propyl dihydrogen phosphate
PubChem CID142941546
Molecular FormulaC24H51O7PS
Molecular Weight514.71 g/mol
Exact Mass514.31
IUPAC Name3-(3-undecylsulfonyldecan-2-yloxy)propyl dihydrogen phosphate
SMILESCCCCCCCCCCCS(=O)(=O)C(CCCCCCC)C(C)OCCCOP(=O)(O)O
InChIInChI=1S/C24H51O7PS/c1-4-6-8-10-11-12-13-15-17-22-33(28,29)24(19-16-14-9-7-5-2)23(3)30-20-18-21-31-32(25,26)27/h23-24H,4-22H2,1-3H3,(H2,25,26,27)
InChIKeyFGKSRQWMOFSDET-UHFFFAOYSA-N
XLogP6.57
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.71
LogP ≤ 56.57
H-Bond Donors ≤ 52
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

3-(3-dodecylsulfonyldecan-2-yloxy)propyl dihydrogen phosphate
CID 142941551
3-(3-undecylsulfanyldecan-2-yloxy)propyl dihydrogen phosphate
CID 142941544
3-(3-decylsulfanyldecan-2-yloxy)propyl dihydrogen phosphate
CID 142941541
3-dodecylsulfonyldecan-2-ylperoxycarbonyl(propoxy)phosphinic acid
CID 23284318
[1-carboxy-2-[3-(3-dodecylsulfonyldecan-2-yloxy)propoxy]-1-hydroxyethyl]-oxophosphanium
CID 154144362
2-[3-dodecylsulfonyldecan-2-yloxy(hydroxy)phosphoryl]-2-propoxypropanoic acid
CID 140991752
3-undecylsulfonyldecan-2-ol
CID 173314818
pentatriacontyl dihydrogen phosphate
CID 164897229
octatriacontyl dihydrogen phosphate
CID 140979287
heptyl dihydrogen phosphate;octyl dihydrogen phosphate
CID 160757103
hexadecyl dihydrogen phosphate;tetradecyl dihydrogen phosphate
CID 159430233
CID 170843971
CID 170843971

Frequently Asked Questions

What is the IUPAC name of 3-(3-undecylsulfonyldecan-2-yloxy)propyl dihydrogen phosphate?
The IUPAC name of 3-(3-undecylsulfonyldecan-2-yloxy)propyl dihydrogen phosphate (CID 142941546) is 3-(3-undecylsulfonyldecan-2-yloxy)propyl dihydrogen phosphate.
What is the SMILES notation for 3-(3-undecylsulfonyldecan-2-yloxy)propyl dihydrogen phosphate?
The canonical SMILES for 3-(3-undecylsulfonyldecan-2-yloxy)propyl dihydrogen phosphate is CCCCCCCCCCCS(=O)(=O)C(CCCCCCC)C(C)OCCCOP(=O)(O)O.
What is the InChIKey of 3-(3-undecylsulfonyldecan-2-yloxy)propyl dihydrogen phosphate?
The InChIKey is FGKSRQWMOFSDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H51O7PS/c1-4-6-8-10-11-12-13-15-17-22-33(28,29)24(19-16-14-9-7-5-2)23(3)30-20-18-21-31-32(25,26)27/h23-24H,4-22H2,1-3H3,(H2,25,26,27).
What are the key properties of 3-(3-undecylsulfonyldecan-2-yloxy)propyl dihydrogen phosphate?
3-(3-undecylsulfonyldecan-2-yloxy)propyl dihydrogen phosphate has a molecular weight of 514.71 g/mol, XLogP of 6.57, 24 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-undecylsulfonyldecan-2-yloxy)propyl dihydrogen phosphate is sourced from PubChem (CID 142941546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).