(1-butyl-3-methyl-2H-imidazol-2-yl) 1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate

C11H16F6N2O4S — CID 87095984

IUPAC(1-butyl-3-methyl-2H-imidazol-2-yl) 1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate
SMILESCCCCN1C=CN(C)C1OS(=O)(=O)C(F)(F)C(F)OC(F)(F)F
InChIInChI=1S/C11H16F6N2O4S/c1-3-4-5-19-7-6-18(2)9(19)23-24(20,21)10(13,14)8(12)22-11(15,16)17/h6-9H,3-5H2,1-2H3
InChIKeyAKROTLKERYCNIJ-UHFFFAOYSA-N
MW386.31 g/mol
LogP2.56
Rot. Bonds8

About (1-butyl-3-methyl-2H-imidazol-2-yl) 1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate

(1-butyl-3-methyl-2H-imidazol-2-yl) 1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate (PubChem CID 87095984) has the molecular formula C11H16F6N2O4S and a molecular weight of 386.31 g/mol. Its IUPAC name is (1-butyl-3-methyl-2H-imidazol-2-yl) 1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate.

Molecular Properties

Compound Name(1-butyl-3-methyl-2H-imidazol-2-yl) 1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate
PubChem CID87095984
Molecular FormulaC11H16F6N2O4S
Molecular Weight386.31 g/mol
Exact Mass386.07
IUPAC Name(1-butyl-3-methyl-2H-imidazol-2-yl) 1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate
SMILESCCCCN1C=CN(C)C1OS(=O)(=O)C(F)(F)C(F)OC(F)(F)F
InChIInChI=1S/C11H16F6N2O4S/c1-3-4-5-19-7-6-18(2)9(19)23-24(20,21)10(13,14)8(12)22-11(15,16)17/h6-9H,3-5H2,1-2H3
InChIKeyAKROTLKERYCNIJ-UHFFFAOYSA-N
XLogP2.56
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.31
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-trifluoro-2-(trifluoromethoxy)ethanesulfonate?
The IUPAC name of (1-butyl-3-methyl-2H-imidazol-2-yl) 1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate (CID 87095984) is (1-butyl-3-methyl-2H-imidazol-2-yl) 1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate.
What is the SMILES notation for (1-butyl-3-methyl-2H-imidazol-2-yl) 1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate?
The canonical SMILES for (1-butyl-3-methyl-2H-imidazol-2-yl) 1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate is CCCCN1C=CN(C)C1OS(=O)(=O)C(F)(F)C(F)OC(F)(F)F.
What is the InChIKey of (1-butyl-3-methyl-2H-imidazol-2-yl) 1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate?
The InChIKey is AKROTLKERYCNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F6N2O4S/c1-3-4-5-19-7-6-18(2)9(19)23-24(20,21)10(13,14)8(12)22-11(15,16)17/h6-9H,3-5H2,1-2H3.
What are the key properties of (1-butyl-3-methyl-2H-imidazol-2-yl) 1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate?
(1-butyl-3-methyl-2H-imidazol-2-yl) 1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate has a molecular weight of 386.31 g/mol, XLogP of 2.56, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butyl-3-methyl-2H-imidazol-2-yl) 1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate is sourced from PubChem (CID 87095984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).