(1-hexyl-3-methyl-2H-imidazol-2-yl) ethanesulfonate

C12H24N2O3S — CID 87367195

IUPAC(1-hexyl-3-methyl-2H-imidazol-2-yl) ethanesulfonate
SMILESCCCCCCN1C=CN(C)C1OS(=O)(=O)CC
InChIInChI=1S/C12H24N2O3S/c1-4-6-7-8-9-14-11-10-13(3)12(14)17-18(15,16)5-2/h10-12H,4-9H2,1-3H3
InChIKeyXLCPSIVFBCPGCN-UHFFFAOYSA-N
MW276.40 g/mol
LogP1.94
Rot. Bonds8

About (1-hexyl-3-methyl-2H-imidazol-2-yl) ethanesulfonate

(1-hexyl-3-methyl-2H-imidazol-2-yl) ethanesulfonate (PubChem CID 87367195) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is (1-hexyl-3-methyl-2H-imidazol-2-yl) ethanesulfonate.

Molecular Properties

Compound Name(1-hexyl-3-methyl-2H-imidazol-2-yl) ethanesulfonate
PubChem CID87367195
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC Name(1-hexyl-3-methyl-2H-imidazol-2-yl) ethanesulfonate
SMILESCCCCCCN1C=CN(C)C1OS(=O)(=O)CC
InChIInChI=1S/C12H24N2O3S/c1-4-6-7-8-9-14-11-10-13(3)12(14)17-18(15,16)5-2/h10-12H,4-9H2,1-3H3
InChIKeyXLCPSIVFBCPGCN-UHFFFAOYSA-N
XLogP1.94
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 51.94
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

(1-butyl-3-methyl-2H-imidazol-2-yl) hydrogen sulfate
CID 154000237
(1-butyl-3-methyl-2H-imidazol-2-yl) 2-ethoxyethanesulfonate
CID 87178062
(1-methyl-3-octyl-2H-imidazol-2-yl) 2-hydroxypropanoate
CID 66995266
(1-butyl-3-methyl-2H-imidazol-2-yl) 1,1,2,2-tetrafluoroethanesulfonate
CID 87095946
1-decyl-2,3-dimethyl-2H-imidazole;methanesulfonic acid
CID 175868504
diethyl (1-methyl-3-pentyl-2H-imidazol-2-yl) phosphate
CID 71269102
1,2-dihexyl-3-methyl-2H-imidazole;sulfuric acid
CID 174520441
1-dodecyl-2,3-dimethyl-2H-imidazole
CID 68900702
1,2-dimethyl-3-undecyl-2H-imidazole
CID 69386948
1,2-dimethyl-3-pentadecyl-2H-imidazole
CID 69388793
1-methyl-3-nonyl-2H-imidazol-2-amine
CID 174918216
1-hexyl-3-methyl-2H-imidazol-2-ol
CID 175378388

Frequently Asked Questions

What is the IUPAC name of (1-hexyl-3-methyl-2H-imidazol-2-yl) ethanesulfonate?
The IUPAC name of (1-hexyl-3-methyl-2H-imidazol-2-yl) ethanesulfonate (CID 87367195) is (1-hexyl-3-methyl-2H-imidazol-2-yl) ethanesulfonate.
What is the SMILES notation for (1-hexyl-3-methyl-2H-imidazol-2-yl) ethanesulfonate?
The canonical SMILES for (1-hexyl-3-methyl-2H-imidazol-2-yl) ethanesulfonate is CCCCCCN1C=CN(C)C1OS(=O)(=O)CC.
What is the InChIKey of (1-hexyl-3-methyl-2H-imidazol-2-yl) ethanesulfonate?
The InChIKey is XLCPSIVFBCPGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3S/c1-4-6-7-8-9-14-11-10-13(3)12(14)17-18(15,16)5-2/h10-12H,4-9H2,1-3H3.
What are the key properties of (1-hexyl-3-methyl-2H-imidazol-2-yl) ethanesulfonate?
(1-hexyl-3-methyl-2H-imidazol-2-yl) ethanesulfonate has a molecular weight of 276.40 g/mol, XLogP of 1.94, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hexyl-3-methyl-2H-imidazol-2-yl) ethanesulfonate is sourced from PubChem (CID 87367195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).