butyl (1-methylimidazol-2-yl)methanesulfonate

C9H16N2O3S — CID 141329687

IUPACbutyl (1-methylimidazol-2-yl)methanesulfonate
SMILESCCCCOS(=O)(=O)Cc1nccn1C
InChIInChI=1S/C9H16N2O3S/c1-3-4-7-14-15(12,13)8-9-10-5-6-11(9)2/h5-6H,3-4,7-8H2,1-2H3
InChIKeyASVOUGLKAAWFNF-UHFFFAOYSA-N
MW232.30 g/mol
LogP1.07
Rot. Bonds6

About butyl (1-methylimidazol-2-yl)methanesulfonate

butyl (1-methylimidazol-2-yl)methanesulfonate (PubChem CID 141329687) has the molecular formula C9H16N2O3S and a molecular weight of 232.30 g/mol. Its IUPAC name is butyl (1-methylimidazol-2-yl)methanesulfonate.

Molecular Properties

Compound Namebutyl (1-methylimidazol-2-yl)methanesulfonate
PubChem CID141329687
Molecular FormulaC9H16N2O3S
Molecular Weight232.30 g/mol
Exact Mass232.09
IUPAC Namebutyl (1-methylimidazol-2-yl)methanesulfonate
SMILESCCCCOS(=O)(=O)Cc1nccn1C
InChIInChI=1S/C9H16N2O3S/c1-3-4-7-14-15(12,13)8-9-10-5-6-11(9)2/h5-6H,3-4,7-8H2,1-2H3
InChIKeyASVOUGLKAAWFNF-UHFFFAOYSA-N
XLogP1.07
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-(ethylsulfonylmethyl)-1-methylimidazole
CID 117187200
2-butyl-1-methylimidazole;dibutyl hydrogen phosphate
CID 175055742
1-methyl-2-nonylimidazole
CID 67393993
1-methyl-2-pentadecylimidazole
CID 68899434
2-butyl-1-methylimidazole;fluoroform
CID 162050255
alumane;2-hexyl-1-methylimidazole;tetrahydrochloride
CID 174887731
azane;1-methyl-2-propylimidazole
CID 174525892
1-methoxy-N-[(1-methylimidazol-2-yl)methyl]hexan-2-amine
CID 115639642
1-(1-methylimidazol-2-yl)heptan-2-one
CID 115580314
butyl 2-ethylimidazole-1-carboxylate
CID 154015301
1-methyl-2-[3-(1-methylimidazol-2-yl)propyl]imidazole
CID 67392091
methanamine;1-methyl-2-propylimidazole
CID 164902083

Frequently Asked Questions

What is the IUPAC name of butyl (1-methylimidazol-2-yl)methanesulfonate?
The IUPAC name of butyl (1-methylimidazol-2-yl)methanesulfonate (CID 141329687) is butyl (1-methylimidazol-2-yl)methanesulfonate.
What is the SMILES notation for butyl (1-methylimidazol-2-yl)methanesulfonate?
The canonical SMILES for butyl (1-methylimidazol-2-yl)methanesulfonate is CCCCOS(=O)(=O)Cc1nccn1C.
What is the InChIKey of butyl (1-methylimidazol-2-yl)methanesulfonate?
The InChIKey is ASVOUGLKAAWFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3S/c1-3-4-7-14-15(12,13)8-9-10-5-6-11(9)2/h5-6H,3-4,7-8H2,1-2H3.
What are the key properties of butyl (1-methylimidazol-2-yl)methanesulfonate?
butyl (1-methylimidazol-2-yl)methanesulfonate has a molecular weight of 232.30 g/mol, XLogP of 1.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (1-methylimidazol-2-yl)methanesulfonate is sourced from PubChem (CID 141329687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).