8-(3-methylimidazol-3-ium-1-yl)octane-1-sulfonic acid

C12H23N2O3S+ — CID 102082718

IUPAC8-(3-methylimidazol-3-ium-1-yl)octane-1-sulfonic acid
SMILESC[n+]1ccn(CCCCCCCCS(=O)(=O)O)c1
InChIInChI=1S/C12H22N2O3S/c1-13-9-10-14(12-13)8-6-4-2-3-5-7-11-18(15,16)17/h9-10,12H,2-8,11H2,1H3/p+1
InChIKeyYBKWKHQLSLCWDT-UHFFFAOYSA-O
MW275.39 g/mol
LogP1.54
Rot. Bonds9

About 8-(3-methylimidazol-3-ium-1-yl)octane-1-sulfonic acid

8-(3-methylimidazol-3-ium-1-yl)octane-1-sulfonic acid (PubChem CID 102082718) has the molecular formula C12H23N2O3S+ and a molecular weight of 275.39 g/mol. Its IUPAC name is 8-(3-methylimidazol-3-ium-1-yl)octane-1-sulfonic acid.

Molecular Properties

Compound Name8-(3-methylimidazol-3-ium-1-yl)octane-1-sulfonic acid
PubChem CID102082718
Molecular FormulaC12H23N2O3S+
Molecular Weight275.39 g/mol
Exact Mass275.14
IUPAC Name8-(3-methylimidazol-3-ium-1-yl)octane-1-sulfonic acid
SMILESC[n+]1ccn(CCCCCCCCS(=O)(=O)O)c1
InChIInChI=1S/C12H22N2O3S/c1-13-9-10-14(12-13)8-6-4-2-3-5-7-11-18(15,16)17/h9-10,12H,2-8,11H2,1H3/p+1
InChIKeyYBKWKHQLSLCWDT-UHFFFAOYSA-O
XLogP1.54
TPSA63.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

hydrogen sulfate;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid
CID 11290044
dihydrogen phosphate;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid
CID 131887624
1-methyl-3-(4-methylsulfonylbutyl)imidazol-1-ium
CID 158970323
diethyl phosphate;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid
CID 87059909
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
butane-1,4-disulfonate;bis(1-hexyl-3-methylimidazol-3-ium)
CID 140766452
11-(3-methylimidazol-3-ium-1-yl)undecanoic acid
CID 50923049
6-(3-methylimidazol-3-ium-1-yl)hexan-1-ol bromide
CID 89440074
1,3-bis[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
CID 102441081
1-hexyl-3-methylimidazol-3-ium;hydrogen carbonate
CID 71551842

Frequently Asked Questions

What is the IUPAC name of 8-(3-methylimidazol-3-ium-1-yl)octane-1-sulfonic acid?
The IUPAC name of 8-(3-methylimidazol-3-ium-1-yl)octane-1-sulfonic acid (CID 102082718) is 8-(3-methylimidazol-3-ium-1-yl)octane-1-sulfonic acid.
What is the SMILES notation for 8-(3-methylimidazol-3-ium-1-yl)octane-1-sulfonic acid?
The canonical SMILES for 8-(3-methylimidazol-3-ium-1-yl)octane-1-sulfonic acid is C[n+]1ccn(CCCCCCCCS(=O)(=O)O)c1.
What is the InChIKey of 8-(3-methylimidazol-3-ium-1-yl)octane-1-sulfonic acid?
The InChIKey is YBKWKHQLSLCWDT-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H22N2O3S/c1-13-9-10-14(12-13)8-6-4-2-3-5-7-11-18(15,16)17/h9-10,12H,2-8,11H2,1H3/p+1.
What are the key properties of 8-(3-methylimidazol-3-ium-1-yl)octane-1-sulfonic acid?
8-(3-methylimidazol-3-ium-1-yl)octane-1-sulfonic acid has a molecular weight of 275.39 g/mol, XLogP of 1.54, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-methylimidazol-3-ium-1-yl)octane-1-sulfonic acid is sourced from PubChem (CID 102082718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).