propan-2-yl 1-diethoxyphosphorylpentadecane-1-sulfonate

C22H47O6PS — CID 57297955

IUPACpropan-2-yl 1-diethoxyphosphorylpentadecane-1-sulfonate
SMILESCCCCCCCCCCCCCCC(P(=O)(OCC)OCC)S(=O)(=O)OC(C)C
InChIInChI=1S/C22H47O6PS/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-22(30(24,25)28-21(4)5)29(23,26-7-2)27-8-3/h21-22H,6-20H2,1-5H3
InChIKeyWNDWOXQBGOJBCT-UHFFFAOYSA-N
MW470.65 g/mol
LogP7.42
Rot. Bonds21

About propan-2-yl 1-diethoxyphosphorylpentadecane-1-sulfonate

propan-2-yl 1-diethoxyphosphorylpentadecane-1-sulfonate (PubChem CID 57297955) has the molecular formula C22H47O6PS and a molecular weight of 470.65 g/mol. Its IUPAC name is propan-2-yl 1-diethoxyphosphorylpentadecane-1-sulfonate.

Molecular Properties

Compound Namepropan-2-yl 1-diethoxyphosphorylpentadecane-1-sulfonate
PubChem CID57297955
Molecular FormulaC22H47O6PS
Molecular Weight470.65 g/mol
Exact Mass470.28
IUPAC Namepropan-2-yl 1-diethoxyphosphorylpentadecane-1-sulfonate
SMILESCCCCCCCCCCCCCCC(P(=O)(OCC)OCC)S(=O)(=O)OC(C)C
InChIInChI=1S/C22H47O6PS/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-22(30(24,25)28-21(4)5)29(23,26-7-2)27-8-3/h21-22H,6-20H2,1-5H3
InChIKeyWNDWOXQBGOJBCT-UHFFFAOYSA-N
XLogP7.42
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.65
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1,1-bis(diethoxyphosphoryl)tridecane
CID 172732742
ethyl (2S)-2-diethoxyphosphorylhexadecanoate
CID 98633198
ethyl 2-diethoxyphosphoryltridecanoate
CID 56931385
nonacosan-11-yl methanesulfonate
CID 162497235
heptatriacontan-19-yl methanesulfonate
CID 59202246
4-[(2R)-octan-2-yl]sulfonyloxybutyl (2R)-octane-2-sulfonate
CID 98566307
[(2R)-hexadecan-2-yl]oxy-methyl-oxo-sulfanylidene-λ6-sulfane
CID 124524473
phosphono tridecane-2-sulfonate
CID 175067600
2-methylsulfonyloctane
CID 121274607
1-[ethoxy(hexoxy)phosphoryl]hexane-1,6-diol
CID 174265460
[(1R)-1-diethoxyphosphorylheptyl]benzene
CID 166637247
1-diethoxyphosphoryl-1-fluoropentane
CID 10775597

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-diethoxyphosphorylpentadecane-1-sulfonate?
The IUPAC name of propan-2-yl 1-diethoxyphosphorylpentadecane-1-sulfonate (CID 57297955) is propan-2-yl 1-diethoxyphosphorylpentadecane-1-sulfonate.
What is the SMILES notation for propan-2-yl 1-diethoxyphosphorylpentadecane-1-sulfonate?
The canonical SMILES for propan-2-yl 1-diethoxyphosphorylpentadecane-1-sulfonate is CCCCCCCCCCCCCCC(P(=O)(OCC)OCC)S(=O)(=O)OC(C)C.
What is the InChIKey of propan-2-yl 1-diethoxyphosphorylpentadecane-1-sulfonate?
The InChIKey is WNDWOXQBGOJBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H47O6PS/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-22(30(24,25)28-21(4)5)29(23,26-7-2)27-8-3/h21-22H,6-20H2,1-5H3.
What are the key properties of propan-2-yl 1-diethoxyphosphorylpentadecane-1-sulfonate?
propan-2-yl 1-diethoxyphosphorylpentadecane-1-sulfonate has a molecular weight of 470.65 g/mol, XLogP of 7.42, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-diethoxyphosphorylpentadecane-1-sulfonate is sourced from PubChem (CID 57297955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).