1-butyl-3-methylsulfonylimidazol-1-ium chloride

C8H15ClN2O2S — CID 71093698

IUPAC1-butyl-3-methylsulfonylimidazol-1-ium chloride
SMILESCCCC[n+]1ccn(S(C)(=O)=O)c1.[Cl-]
InChIInChI=1S/C8H15N2O2S.ClH/c1-3-4-5-9-6-7-10(8-9)13(2,11)12;/h6-8H,3-5H2,1-2H3;1H/q+1;/p-1
InChIKeyMLJMFMTZUDGYLD-UHFFFAOYSA-M
MW238.74 g/mol
LogP-2.61
Rot. Bonds4

About 1-butyl-3-methylsulfonylimidazol-1-ium chloride

1-butyl-3-methylsulfonylimidazol-1-ium chloride (PubChem CID 71093698) has the molecular formula C8H15ClN2O2S and a molecular weight of 238.74 g/mol. Its IUPAC name is 1-butyl-3-methylsulfonylimidazol-1-ium chloride.

Molecular Properties

Compound Name1-butyl-3-methylsulfonylimidazol-1-ium chloride
PubChem CID71093698
Molecular FormulaC8H15ClN2O2S
Molecular Weight238.74 g/mol
Exact Mass238.05
IUPAC Name1-butyl-3-methylsulfonylimidazol-1-ium chloride
SMILESCCCC[n+]1ccn(S(C)(=O)=O)c1.[Cl-]
InChIInChI=1S/C8H15N2O2S.ClH/c1-3-4-5-9-6-7-10(8-9)13(2,11)12;/h6-8H,3-5H2,1-2H3;1H/q+1;/p-1
InChIKeyMLJMFMTZUDGYLD-UHFFFAOYSA-M
XLogP-2.61
TPSA42.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.74
LogP ≤ 5-2.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propyl 3-butylimidazol-3-ium-1-sulfonate
CID 172561864
1-butyl-3-ethylimidazol-1-ium
CID 10313448
1,3-dibutylimidazol-1-ium;trifluoromethanesulfonate
CID 139468131
1-ethenyl-3-pentylimidazol-3-ium chloride
CID 172560941
1-ethyl-3-nonadecylimidazol-3-ium
CID 87810884
1-ethyl-3-undecylimidazol-3-ium
CID 87807837
1-butyl-3-[2-[2-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]ethoxy]ethyl]imidazol-1-ium
CID 91820734
(3-butylimidazol-3-ium-1-yl)-trimethoxysilane bromide
CID 175325768
1-butyl-4-ethylpyridin-1-ium;methanesulfonate
CID 171570480
1-hexadecyl-3-tridecylimidazol-3-ium
CID 87897288
1-dodecyl-3-undecylimidazol-3-ium
CID 87811099
1-butyl-3-nonadecylimidazol-3-ium
CID 87809769

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methylsulfonylimidazol-1-ium chloride?
The IUPAC name of 1-butyl-3-methylsulfonylimidazol-1-ium chloride (CID 71093698) is 1-butyl-3-methylsulfonylimidazol-1-ium chloride.
What is the SMILES notation for 1-butyl-3-methylsulfonylimidazol-1-ium chloride?
The canonical SMILES for 1-butyl-3-methylsulfonylimidazol-1-ium chloride is CCCC[n+]1ccn(S(C)(=O)=O)c1.[Cl-].
What is the InChIKey of 1-butyl-3-methylsulfonylimidazol-1-ium chloride?
The InChIKey is MLJMFMTZUDGYLD-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H15N2O2S.ClH/c1-3-4-5-9-6-7-10(8-9)13(2,11)12;/h6-8H,3-5H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-butyl-3-methylsulfonylimidazol-1-ium chloride?
1-butyl-3-methylsulfonylimidazol-1-ium chloride has a molecular weight of 238.74 g/mol, XLogP of -2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methylsulfonylimidazol-1-ium chloride is sourced from PubChem (CID 71093698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).