Mrv1572004221606372D          

 18 17  0  0  0  0            999 V2000
    1.2329    2.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0935   -2.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5184    1.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5184    1.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1960    0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2165   -1.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4714   -0.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8635   -0.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6085   -1.3850    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.1960   -0.1154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8258    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8258    1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0008    0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6508    0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8258   -1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0008   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6508   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8258   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
  9  2  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 11  1  0  0  0  0
 18 11  1  0  0  0  0
 18 15  1  0  0  0  0
 18 16  2  0  0  0  0
 18 17  2  0  0  0  0
M  CHG  2   9   1  15  -1
M  END
> <DATABASE_ID>
CHEM020322

> <DATABASE_NAME>
chemdb

> <SMILES>
[O-]S(=O)(=O)C(F)(F)F.CCCCN1C=C[N+](C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H15N2.CHF3O3S/c1-3-4-5-10-7-6-9(2)8-10;2-1(3,4)8(5,6)7/h6-8H,3-5H2,1-2H3;(H,5,6,7)/q+1;/p-1

> <INCHI_KEY>
FRZPYEHDSAQGAS-UHFFFAOYSA-M

> <FORMULA>
C9H15F3N2O3S

> <MOLECULAR_WEIGHT>
288.29

> <EXACT_MASS>
288.075548014

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
17.139396235144606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-butyl-3-methyl-1H-imidazol-3-ium trifluoromethanesulfonate

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
-2.1459774464717456

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
8.809999999999999

> <JCHEM_REFRACTIVITY>
42.7263

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-butyl-3-methylimidazolium triflate

> <JCHEM_VEBER_RULE>
1

> <NAME>
1-Butyl-3-methylimidazolium trifluoromethanesulfonate

> <CAS>
174899-66-2

$$$$