diethyl phosphate;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid

C12H25N2O7PS — CID 87059909

IUPACdiethyl phosphate;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid
SMILESCCOP(=O)([O-])OCC.C[n+]1ccn(CCCCS(=O)(=O)O)c1
InChIInChI=1S/C8H14N2O3S.C4H11O4P/c1-9-5-6-10(8-9)4-2-3-7-14(11,12)13;1-3-7-9(5,6)8-4-2/h5-6,8H,2-4,7H2,1H3;3-4H2,1-2H3,(H,5,6)
InChIKeyYTCDLMUZLLWVGG-UHFFFAOYSA-N
MW372.38 g/mol
LogP0.51
Rot. Bonds9

About diethyl phosphate;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid

diethyl phosphate;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid (PubChem CID 87059909) has the molecular formula C12H25N2O7PS and a molecular weight of 372.38 g/mol. Its IUPAC name is diethyl phosphate;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid.

Molecular Properties

Compound Namediethyl phosphate;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid
PubChem CID87059909
Molecular FormulaC12H25N2O7PS
Molecular Weight372.38 g/mol
Exact Mass372.11
IUPAC Namediethyl phosphate;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid
SMILESCCOP(=O)([O-])OCC.C[n+]1ccn(CCCCS(=O)(=O)O)c1
InChIInChI=1S/C8H14N2O3S.C4H11O4P/c1-9-5-6-10(8-9)4-2-3-7-14(11,12)13;1-3-7-9(5,6)8-4-2/h5-6,8H,2-4,7H2,1H3;3-4H2,1-2H3,(H,5,6)
InChIKeyYTCDLMUZLLWVGG-UHFFFAOYSA-N
XLogP0.51
TPSA121.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

dihydrogen phosphate;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid
CID 131887624
hydrogen sulfate;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid
CID 11290044
8-(3-methylimidazol-3-ium-1-yl)octane-1-sulfonic acid
CID 102082718
ethyl 2-(3-methylimidazol-3-ium-1-yl)ethyl phosphate
CID 175669842
dipropyl phosphate;1-methyl-3-pentylimidazol-1-ium
CID 89414213
dipropyl phosphate;1-methyl-3-octylimidazol-1-ium
CID 89414402
1-methyl-3-(4-methylsulfonylbutyl)imidazol-1-ium
CID 158970323
diethyl phosphate;1,3-dimethylimidazol-1-ium
CID 89414393
dimethyl phosphate;1-hexadecyl-3-methylimidazol-3-ium
CID 86677011
1-ethyl-3-methylimidazol-3-ium;ethyl methyl phosphate
CID 175197443
hexakis(fluoro-dioxido-oxo-λ5-phosphane);dodecakis(1-methyl-3-pentylimidazol-1-ium)
CID 173063535
butane-1,4-disulfonate;bis(1-hexyl-3-methylimidazol-3-ium)
CID 140766452

Frequently Asked Questions

What is the IUPAC name of diethyl phosphate;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid?
The IUPAC name of diethyl phosphate;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid (CID 87059909) is diethyl phosphate;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid.
What is the SMILES notation for diethyl phosphate;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid?
The canonical SMILES for diethyl phosphate;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid is CCOP(=O)([O-])OCC.C[n+]1ccn(CCCCS(=O)(=O)O)c1.
What is the InChIKey of diethyl phosphate;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid?
The InChIKey is YTCDLMUZLLWVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O3S.C4H11O4P/c1-9-5-6-10(8-9)4-2-3-7-14(11,12)13;1-3-7-9(5,6)8-4-2/h5-6,8H,2-4,7H2,1H3;3-4H2,1-2H3,(H,5,6).
What are the key properties of diethyl phosphate;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid?
diethyl phosphate;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid has a molecular weight of 372.38 g/mol, XLogP of 0.51, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl phosphate;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid is sourced from PubChem (CID 87059909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).