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

C8H17N2O7PS — CID 131887624

IUPACdihydrogen phosphate;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid
SMILESC[n+]1ccn(CCCCS(=O)(=O)O)c1.O=P([O-])(O)O
InChIInChI=1S/C8H14N2O3S.H3O4P/c1-9-5-6-10(8-9)4-2-3-7-14(11,12)13;1-5(2,3)4/h5-6,8H,2-4,7H2,1H3;(H3,1,2,3,4)
InChIKeyJCHLYELMSOQXRX-UHFFFAOYSA-N
MW316.27 g/mol
LogP-1.58
Rot. Bonds5

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

dihydrogen phosphate;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid (PubChem CID 131887624) has the molecular formula C8H17N2O7PS and a molecular weight of 316.27 g/mol. Its IUPAC name is dihydrogen phosphate;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid.

Molecular Properties

Compound Namedihydrogen phosphate;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid
PubChem CID131887624
Molecular FormulaC8H17N2O7PS
Molecular Weight316.27 g/mol
Exact Mass316.05
IUPAC Namedihydrogen phosphate;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid
SMILESC[n+]1ccn(CCCCS(=O)(=O)O)c1.O=P([O-])(O)O
InChIInChI=1S/C8H14N2O3S.H3O4P/c1-9-5-6-10(8-9)4-2-3-7-14(11,12)13;1-5(2,3)4/h5-6,8H,2-4,7H2,1H3;(H3,1,2,3,4)
InChIKeyJCHLYELMSOQXRX-UHFFFAOYSA-N
XLogP-1.58
TPSA143.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 5-1.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

Analyze dihydrogen phosphate;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
diethyl phosphate;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid
CID 87059909
1-methyl-3-(4-methylsulfonylbutyl)imidazol-1-ium
CID 158970323
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
1-butyl-3-methylimidazol-3-ium;fluoro hydrogen phosphate
CID 173257218
docosakis(1-butyl-3-methylimidazol-3-ium);undecakis(fluoro-dioxido-oxo-λ5-phosphane)
CID 142702508
1-methyl-3-[15-(3-methylimidazol-3-ium-1-yl)pentadecyl]imidazol-1-ium dichloride
CID 71525194
1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium;hydrobromide
CID 135325512
1-methyl-3-[10-(3-methylimidazol-3-ium-1-yl)decyl]imidazol-1-ium diiodide
CID 46185650
dipropyl phosphate;1-methyl-3-pentylimidazol-1-ium
CID 89414213

Frequently Asked Questions

What is the IUPAC name of dihydrogen phosphate;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid?
The IUPAC name of dihydrogen phosphate;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid (CID 131887624) is dihydrogen phosphate;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid.
What is the SMILES notation for dihydrogen phosphate;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid?
The canonical SMILES for dihydrogen phosphate;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid is C[n+]1ccn(CCCCS(=O)(=O)O)c1.O=P([O-])(O)O.
What is the InChIKey of dihydrogen phosphate;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid?
The InChIKey is JCHLYELMSOQXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O3S.H3O4P/c1-9-5-6-10(8-9)4-2-3-7-14(11,12)13;1-5(2,3)4/h5-6,8H,2-4,7H2,1H3;(H3,1,2,3,4).
What are the key properties of dihydrogen phosphate;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid?
dihydrogen phosphate;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid has a molecular weight of 316.27 g/mol, XLogP of -1.58, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dihydrogen phosphate;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid is sourced from PubChem (CID 131887624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).