hydrogen sulfate;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid

C8H16N2O7S2 — CID 11290044

IUPAChydrogen sulfate;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid
SMILESC[n+]1ccn(CCCCS(=O)(=O)O)c1.O=S(=O)([O-])O
InChIInChI=1S/C8H14N2O3S.H2O4S/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;(H2,1,2,3,4)
InChIKeyIEKJIBPFXKAASL-UHFFFAOYSA-N
MW316.36 g/mol
LogP-1.01
Rot. Bonds5

About hydrogen sulfate;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid

hydrogen sulfate;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid (PubChem CID 11290044) has the molecular formula C8H16N2O7S2 and a molecular weight of 316.36 g/mol. Its IUPAC name is hydrogen sulfate;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid.

Molecular Properties

Compound Namehydrogen sulfate;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid
PubChem CID11290044
Molecular FormulaC8H16N2O7S2
Molecular Weight316.36 g/mol
Exact Mass316.04
IUPAC Namehydrogen sulfate;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid
SMILESC[n+]1ccn(CCCCS(=O)(=O)O)c1.O=S(=O)([O-])O
InChIInChI=1S/C8H14N2O3S.H2O4S/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;(H2,1,2,3,4)
InChIKeyIEKJIBPFXKAASL-UHFFFAOYSA-N
XLogP-1.01
TPSA140.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 5-1.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-(3-methylimidazol-3-ium-1-yl)octane-1-sulfonic acid
CID 102082718
dihydrogen phosphate;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid
CID 131887624
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
butane-1,4-disulfonate;bis(1-hexyl-3-methylimidazol-3-ium)
CID 140766452
bis(1-ethyl-3-methylimidazol-3-ium);hydrogen sulfate
CID 140689425
1-ethyl-3-methylimidazol-3-ium;hydrogen sulfate;sulfur monoxide
CID 160555580
1-methyl-3-[10-(3-methylimidazol-3-ium-1-yl)decyl]imidazol-1-ium diiodide
CID 46185650
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
bis(1-butyl-3-methylimidazol-3-ium);methoxymethane;sulfate
CID 175434086
1-hexyl-3-methylimidazol-3-ium;methyl sulfate
CID 86645094

Frequently Asked Questions

What is the IUPAC name of hydrogen sulfate;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid?
The IUPAC name of hydrogen sulfate;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid (CID 11290044) is hydrogen sulfate;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid.
What is the SMILES notation for hydrogen sulfate;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid?
The canonical SMILES for hydrogen sulfate;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid is C[n+]1ccn(CCCCS(=O)(=O)O)c1.O=S(=O)([O-])O.
What is the InChIKey of hydrogen sulfate;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid?
The InChIKey is IEKJIBPFXKAASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O3S.H2O4S/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;(H2,1,2,3,4).
What are the key properties of hydrogen sulfate;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid?
hydrogen sulfate;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid has a molecular weight of 316.36 g/mol, XLogP of -1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hydrogen sulfate;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid is sourced from PubChem (CID 11290044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).