hydroxy-[1-hydroxy-2-[methyl(3-phenoxypropyl)sulfonio]-1-phosphonoethyl]phosphinate

C12H20O8P2S — CID 23730009

IUPAChydroxy-[1-hydroxy-2-[methyl(3-phenoxypropyl)sulfonio]-1-phosphonoethyl]phosphinate
SMILESC[S+](CCCOc1ccccc1)CC(O)(P(=O)([O-])O)P(=O)(O)O
InChIInChI=1S/C12H20O8P2S/c1-23(9-5-8-20-11-6-3-2-4-7-11)10-12(13,21(14,15)16)22(17,18)19/h2-4,6-7,13H,5,8-10H2,1H3,(H3-,14,15,16,17,18,19)
InChIKeyUGVYRAGFCCZORE-UHFFFAOYSA-N
MW386.30 g/mol
LogP0.07
Rot. Bonds9

About hydroxy-[1-hydroxy-2-[methyl(3-phenoxypropyl)sulfonio]-1-phosphonoethyl]phosphinate

hydroxy-[1-hydroxy-2-[methyl(3-phenoxypropyl)sulfonio]-1-phosphonoethyl]phosphinate (PubChem CID 23730009) has the molecular formula C12H20O8P2S and a molecular weight of 386.30 g/mol. Its IUPAC name is hydroxy-[1-hydroxy-2-[methyl(3-phenoxypropyl)sulfonio]-1-phosphonoethyl]phosphinate.

Molecular Properties

Compound Namehydroxy-[1-hydroxy-2-[methyl(3-phenoxypropyl)sulfonio]-1-phosphonoethyl]phosphinate
PubChem CID23730009
Molecular FormulaC12H20O8P2S
Molecular Weight386.30 g/mol
Exact Mass386.04
IUPAC Namehydroxy-[1-hydroxy-2-[methyl(3-phenoxypropyl)sulfonio]-1-phosphonoethyl]phosphinate
SMILESC[S+](CCCOc1ccccc1)CC(O)(P(=O)([O-])O)P(=O)(O)O
InChIInChI=1S/C12H20O8P2S/c1-23(9-5-8-20-11-6-3-2-4-7-11)10-12(13,21(14,15)16)22(17,18)19/h2-4,6-7,13H,5,8-10H2,1H3,(H3-,14,15,16,17,18,19)
InChIKeyUGVYRAGFCCZORE-UHFFFAOYSA-N
XLogP0.07
TPSA147.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.30
LogP ≤ 50.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[ethyl(3-phenoxypropyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid
CID 11784267
ethene;(3-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) formate;[4-[(3-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-oxobutyl]-(3-hexa-1,3,5-triynoxypropyl)-methylsulfanium;hydroxy-[1-hydroxy-2-[methyl(3-phenoxypropyl)sulfonio]-1-phosphonoethyl]phosphinate;methane;molecular hydrogen;chloride;hydrochloride
CID 159167644
12-phenoxydodecylphosphonic acid
CID 102430070
dodecyl-methyl-(2-phenoxyethyl)sulfanium
CID 140914045
(3-hydroxy-3,3-diphosphonopropyl)-methyl-(2-phenylethyl)sulfanium
CID 23730129
2-methoxyethoxy(3-phenoxypropyl)phosphinic acid
CID 139679827
dimethyl(2-phenoxyethyl)sulfanium chloride
CID 86021280
2-[hydroxy(2-phenoxyethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 10881215
bis[2-(2-phenoxyethoxy)hexyl] hydrogen phosphate
CID 139880754
acetic acid;butoxybenzene
CID 162338086
2,3-dimethyl-3-(3-phenoxypropoxy)butan-2-ol
CID 175326369
2-phenoxyethyl phosphono tetradecyl phosphate
CID 174879807

Frequently Asked Questions

What is the IUPAC name of hydroxy-[1-hydroxy-2-[methyl(3-phenoxypropyl)sulfonio]-1-phosphonoethyl]phosphinate?
The IUPAC name of hydroxy-[1-hydroxy-2-[methyl(3-phenoxypropyl)sulfonio]-1-phosphonoethyl]phosphinate (CID 23730009) is hydroxy-[1-hydroxy-2-[methyl(3-phenoxypropyl)sulfonio]-1-phosphonoethyl]phosphinate.
What is the SMILES notation for hydroxy-[1-hydroxy-2-[methyl(3-phenoxypropyl)sulfonio]-1-phosphonoethyl]phosphinate?
The canonical SMILES for hydroxy-[1-hydroxy-2-[methyl(3-phenoxypropyl)sulfonio]-1-phosphonoethyl]phosphinate is C[S+](CCCOc1ccccc1)CC(O)(P(=O)([O-])O)P(=O)(O)O.
What is the InChIKey of hydroxy-[1-hydroxy-2-[methyl(3-phenoxypropyl)sulfonio]-1-phosphonoethyl]phosphinate?
The InChIKey is UGVYRAGFCCZORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O8P2S/c1-23(9-5-8-20-11-6-3-2-4-7-11)10-12(13,21(14,15)16)22(17,18)19/h2-4,6-7,13H,5,8-10H2,1H3,(H3-,14,15,16,17,18,19).
What are the key properties of hydroxy-[1-hydroxy-2-[methyl(3-phenoxypropyl)sulfonio]-1-phosphonoethyl]phosphinate?
hydroxy-[1-hydroxy-2-[methyl(3-phenoxypropyl)sulfonio]-1-phosphonoethyl]phosphinate has a molecular weight of 386.30 g/mol, XLogP of 0.07, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-[1-hydroxy-2-[methyl(3-phenoxypropyl)sulfonio]-1-phosphonoethyl]phosphinate is sourced from PubChem (CID 23730009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).