(1-butyl-3-methyl-2H-imidazol-2-yl) 1,1,2,3,3,3-hexafluoropropane-1-sulfonate

C11H16F6N2O3S — CID 87096023

IUPAC(1-butyl-3-methyl-2H-imidazol-2-yl) 1,1,2,3,3,3-hexafluoropropane-1-sulfonate
SMILESCCCCN1C=CN(C)C1OS(=O)(=O)C(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C11H16F6N2O3S/c1-3-4-5-19-7-6-18(2)9(19)22-23(20,21)11(16,17)8(12)10(13,14)15/h6-9H,3-5H2,1-2H3
InChIKeyAYUNXAQDVMIGEV-UHFFFAOYSA-N
MW370.32 g/mol
LogP2.63
Rot. Bonds7

About (1-butyl-3-methyl-2H-imidazol-2-yl) 1,1,2,3,3,3-hexafluoropropane-1-sulfonate

(1-butyl-3-methyl-2H-imidazol-2-yl) 1,1,2,3,3,3-hexafluoropropane-1-sulfonate (PubChem CID 87096023) has the molecular formula C11H16F6N2O3S and a molecular weight of 370.32 g/mol. Its IUPAC name is (1-butyl-3-methyl-2H-imidazol-2-yl) 1,1,2,3,3,3-hexafluoropropane-1-sulfonate.

Molecular Properties

Compound Name(1-butyl-3-methyl-2H-imidazol-2-yl) 1,1,2,3,3,3-hexafluoropropane-1-sulfonate
PubChem CID87096023
Molecular FormulaC11H16F6N2O3S
Molecular Weight370.32 g/mol
Exact Mass370.08
IUPAC Name(1-butyl-3-methyl-2H-imidazol-2-yl) 1,1,2,3,3,3-hexafluoropropane-1-sulfonate
SMILESCCCCN1C=CN(C)C1OS(=O)(=O)C(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C11H16F6N2O3S/c1-3-4-5-19-7-6-18(2)9(19)22-23(20,21)11(16,17)8(12)10(13,14)15/h6-9H,3-5H2,1-2H3
InChIKeyAYUNXAQDVMIGEV-UHFFFAOYSA-N
XLogP2.63
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.32
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-butyl-3-methyl-2H-imidazol-2-yl) 1,1,2,3,3,3-hexafluoropropane-1-sulfonate?
The IUPAC name of (1-butyl-3-methyl-2H-imidazol-2-yl) 1,1,2,3,3,3-hexafluoropropane-1-sulfonate (CID 87096023) is (1-butyl-3-methyl-2H-imidazol-2-yl) 1,1,2,3,3,3-hexafluoropropane-1-sulfonate.
What is the SMILES notation for (1-butyl-3-methyl-2H-imidazol-2-yl) 1,1,2,3,3,3-hexafluoropropane-1-sulfonate?
The canonical SMILES for (1-butyl-3-methyl-2H-imidazol-2-yl) 1,1,2,3,3,3-hexafluoropropane-1-sulfonate is CCCCN1C=CN(C)C1OS(=O)(=O)C(F)(F)C(F)C(F)(F)F.
What is the InChIKey of (1-butyl-3-methyl-2H-imidazol-2-yl) 1,1,2,3,3,3-hexafluoropropane-1-sulfonate?
The InChIKey is AYUNXAQDVMIGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F6N2O3S/c1-3-4-5-19-7-6-18(2)9(19)22-23(20,21)11(16,17)8(12)10(13,14)15/h6-9H,3-5H2,1-2H3.
What are the key properties of (1-butyl-3-methyl-2H-imidazol-2-yl) 1,1,2,3,3,3-hexafluoropropane-1-sulfonate?
(1-butyl-3-methyl-2H-imidazol-2-yl) 1,1,2,3,3,3-hexafluoropropane-1-sulfonate has a molecular weight of 370.32 g/mol, XLogP of 2.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butyl-3-methyl-2H-imidazol-2-yl) 1,1,2,3,3,3-hexafluoropropane-1-sulfonate is sourced from PubChem (CID 87096023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).