3-[(3-dodecoxy-2-hydroxypropyl)-ethylsulfonio]propyl-hydroxyphosphinate

C20H43O5PS — CID 173370234

IUPAC3-[(3-dodecoxy-2-hydroxypropyl)-ethylsulfonio]propyl-hydroxyphosphinate
SMILESCCCCCCCCCCCCOCC(O)C[S+](CC)CCCP(=O)([O-])O
InChIInChI=1S/C20H43O5PS/c1-3-5-6-7-8-9-10-11-12-13-15-25-18-20(21)19-27(4-2)17-14-16-26(22,23)24/h20-21H,3-19H2,1-2H3,(H-,22,23,24)
InChIKeyJKPKZXZOXZEADV-UHFFFAOYSA-N
MW426.60 g/mol
LogP3.86
Rot. Bonds20

About 3-[(3-dodecoxy-2-hydroxypropyl)-ethylsulfonio]propyl-hydroxyphosphinate

3-[(3-dodecoxy-2-hydroxypropyl)-ethylsulfonio]propyl-hydroxyphosphinate (PubChem CID 173370234) has the molecular formula C20H43O5PS and a molecular weight of 426.60 g/mol. Its IUPAC name is 3-[(3-dodecoxy-2-hydroxypropyl)-ethylsulfonio]propyl-hydroxyphosphinate.

Molecular Properties

Compound Name3-[(3-dodecoxy-2-hydroxypropyl)-ethylsulfonio]propyl-hydroxyphosphinate
PubChem CID173370234
Molecular FormulaC20H43O5PS
Molecular Weight426.60 g/mol
Exact Mass426.26
IUPAC Name3-[(3-dodecoxy-2-hydroxypropyl)-ethylsulfonio]propyl-hydroxyphosphinate
SMILESCCCCCCCCCCCCOCC(O)C[S+](CC)CCCP(=O)([O-])O
InChIInChI=1S/C20H43O5PS/c1-3-5-6-7-8-9-10-11-12-13-15-25-18-20(21)19-27(4-2)17-14-16-26(22,23)24/h20-21H,3-19H2,1-2H3,(H-,22,23,24)
InChIKeyJKPKZXZOXZEADV-UHFFFAOYSA-N
XLogP3.86
TPSA89.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.60
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-dodecoxy-2-hydroxypropyl)-dipropylazaniumyl]propyl-hydroxyphosphinate
CID 19961344
ethane;(3-heptadecoxy-2-hydroxypropyl) dihydrogen phosphate
CID 159833302
(2-hydroxy-3-octadecoxypropoxy)-propan-2-ylphosphinate
CID 177097808
dipotassium;1-dodecoxydodecane;hydrogen phosphate
CID 173239706
(2R)-1-hexoxy-3-[2-(2-hexoxyethoxy)ethoxy]propan-2-ol
CID 40535127
(2S)-1-octoxybutan-2-ol
CID 88988399
1-icosoxybutan-2-ol
CID 58176389
2,3-dihydroxypropyl (2-hydroxy-3-icosoxypropyl) hydrogen phosphate
CID 75960345
[(2S)-2,3-dihydroxypropyl] [(2R)-2-hydroxy-3-icosoxypropyl] hydrogen phosphate
CID 52927460
1-octoxydecan-2-ol
CID 57119039
1-octadecoxyicosan-2-ol
CID 88758338
1-fluoro-3-tridecoxypropan-2-ol
CID 139708468

Frequently Asked Questions

What is the IUPAC name of 3-[(3-dodecoxy-2-hydroxypropyl)-ethylsulfonio]propyl-hydroxyphosphinate?
The IUPAC name of 3-[(3-dodecoxy-2-hydroxypropyl)-ethylsulfonio]propyl-hydroxyphosphinate (CID 173370234) is 3-[(3-dodecoxy-2-hydroxypropyl)-ethylsulfonio]propyl-hydroxyphosphinate.
What is the SMILES notation for 3-[(3-dodecoxy-2-hydroxypropyl)-ethylsulfonio]propyl-hydroxyphosphinate?
The canonical SMILES for 3-[(3-dodecoxy-2-hydroxypropyl)-ethylsulfonio]propyl-hydroxyphosphinate is CCCCCCCCCCCCOCC(O)C[S+](CC)CCCP(=O)([O-])O.
What is the InChIKey of 3-[(3-dodecoxy-2-hydroxypropyl)-ethylsulfonio]propyl-hydroxyphosphinate?
The InChIKey is JKPKZXZOXZEADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43O5PS/c1-3-5-6-7-8-9-10-11-12-13-15-25-18-20(21)19-27(4-2)17-14-16-26(22,23)24/h20-21H,3-19H2,1-2H3,(H-,22,23,24).
What are the key properties of 3-[(3-dodecoxy-2-hydroxypropyl)-ethylsulfonio]propyl-hydroxyphosphinate?
3-[(3-dodecoxy-2-hydroxypropyl)-ethylsulfonio]propyl-hydroxyphosphinate has a molecular weight of 426.60 g/mol, XLogP of 3.86, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-dodecoxy-2-hydroxypropyl)-ethylsulfonio]propyl-hydroxyphosphinate is sourced from PubChem (CID 173370234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).