4-(3-methylimidazol-3-ium-1-yl)butylsulfonyl benzenesulfonate

C14H19N2O5S2+ — CID 175037464

IUPAC4-(3-methylimidazol-3-ium-1-yl)butylsulfonyl benzenesulfonate
SMILESC[n+]1ccn(CCCCS(=O)(=O)OS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C14H19N2O5S2/c1-15-10-11-16(13-15)9-5-6-12-22(17,18)21-23(19,20)14-7-3-2-4-8-14/h2-4,7-8,10-11,13H,5-6,9,12H2,1H3/q+1
InChIKeyPSPSPPKWHILVMP-UHFFFAOYSA-N
MW359.45 g/mol
LogP0.83
Rot. Bonds8

About 4-(3-methylimidazol-3-ium-1-yl)butylsulfonyl benzenesulfonate

4-(3-methylimidazol-3-ium-1-yl)butylsulfonyl benzenesulfonate (PubChem CID 175037464) has the molecular formula C14H19N2O5S2+ and a molecular weight of 359.45 g/mol. Its IUPAC name is 4-(3-methylimidazol-3-ium-1-yl)butylsulfonyl benzenesulfonate.

Molecular Properties

Compound Name4-(3-methylimidazol-3-ium-1-yl)butylsulfonyl benzenesulfonate
PubChem CID175037464
Molecular FormulaC14H19N2O5S2+
Molecular Weight359.45 g/mol
Exact Mass359.07
IUPAC Name4-(3-methylimidazol-3-ium-1-yl)butylsulfonyl benzenesulfonate
SMILESC[n+]1ccn(CCCCS(=O)(=O)OS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C14H19N2O5S2/c1-15-10-11-16(13-15)9-5-6-12-22(17,18)21-23(19,20)14-7-3-2-4-8-14/h2-4,7-8,10-11,13H,5-6,9,12H2,1H3/q+1
InChIKeyPSPSPPKWHILVMP-UHFFFAOYSA-N
XLogP0.83
TPSA86.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 50.83
H-Bond Donors ≤ 50
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'}

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Related Compounds

1-methyl-3-(4-methylsulfonylbutyl)imidazol-1-ium
CID 158970323
8-(3-methylimidazol-3-ium-1-yl)octane-1-sulfonic acid
CID 102082718
hydrogen sulfate;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid
CID 11290044
propylsulfonyl benzenesulfonate
CID 174788373
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
butane-1,4-disulfonate;bis(1-hexyl-3-methylimidazol-3-ium)
CID 140766452
dihydrogen phosphate;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid
CID 131887624
3-(3-methyl-2-sulfanyl-2H-imidazol-1-yl)propylsulfonyl benzenesulfonate
CID 175165046
4-methylbenzenesulfonate;1-methyl-3-octadecylimidazol-1-ium
CID 21260126
11-(3-methylimidazol-3-ium-1-yl)undecanoic acid
CID 50923049

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylimidazol-3-ium-1-yl)butylsulfonyl benzenesulfonate?
The IUPAC name of 4-(3-methylimidazol-3-ium-1-yl)butylsulfonyl benzenesulfonate (CID 175037464) is 4-(3-methylimidazol-3-ium-1-yl)butylsulfonyl benzenesulfonate.
What is the SMILES notation for 4-(3-methylimidazol-3-ium-1-yl)butylsulfonyl benzenesulfonate?
The canonical SMILES for 4-(3-methylimidazol-3-ium-1-yl)butylsulfonyl benzenesulfonate is C[n+]1ccn(CCCCS(=O)(=O)OS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 4-(3-methylimidazol-3-ium-1-yl)butylsulfonyl benzenesulfonate?
The InChIKey is PSPSPPKWHILVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N2O5S2/c1-15-10-11-16(13-15)9-5-6-12-22(17,18)21-23(19,20)14-7-3-2-4-8-14/h2-4,7-8,10-11,13H,5-6,9,12H2,1H3/q+1.
What are the key properties of 4-(3-methylimidazol-3-ium-1-yl)butylsulfonyl benzenesulfonate?
4-(3-methylimidazol-3-ium-1-yl)butylsulfonyl benzenesulfonate has a molecular weight of 359.45 g/mol, XLogP of 0.83, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylimidazol-3-ium-1-yl)butylsulfonyl benzenesulfonate is sourced from PubChem (CID 175037464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).