57483583
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
16
9
9
9
8
8
8
7
7
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
9
1
1
1
1
1
2
3
4
5
8
8
8
9
9
9
10
10
10
10
11
11
12
12
12
13
13
13
15
15
15
16
16
17
18
18
18
19
19
19
5
6
7
20
20
20
20
14
11
14
16
14
17
19
11
12
21
22
23
24
13
25
26
15
27
28
18
29
30
17
31
32
33
34
35
36
37
38
1
2
2
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
6.5661
6.9819
7.7521
5.7958
6.3582
7.5442
5.5879
4.5981
5.0981
3.732
4.5981
3.732
2.866
5.4071
2.866
3.7891
4.0981
2
5.6859
6.774
3.52
3.1215
4.8101
5.2087
3.9441
4.3426
2.654
2.2554
3.0781
3.4766
3.1994
3.7336
1.69
1.4631
2.31
6.1874
6.0503
5.1843
0.3767
-1.5796
-0.3935
-0.8094
1.3548
0.5846
0.1688
1.0761
2.6149
-0.4239
0.0761
-1.4239
-1.9239
1.6639
-2.9239
1.6639
2.6149
-3.4239
3.4239
-0.6015
0.1587
-0.5316
-0.5065
0.1837
-2.0065
-1.3163
-1.3413
-2.0316
-3.5065
-2.8163
1.4723
3.1165
-2.887
-3.7339
-3.9609
3.0595
3.9255
3.7884
8
8
8
8
8
8
8
9
9
16
14
16
14
17
17
1
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
395
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
0
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E0733180400000000000000000000000000160000000000000000000000000018000001F04000000000800C102142F90170C1002A0001027647000802D1112A00940001830008048020088001400000800028000211000000000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(1-hexyl-3-methyl-imidazol-3-ium-2-yl) trifluoromethanesulfonate
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
trifluoromethanesulfonic acid (1-hexyl-3-methyl-2-imidazol-3-iumyl) ester
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
(1-hexyl-3-methylimidazol-3-ium-2-yl) trifluoromethanesulfonate
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
(1-hexyl-3-methyl-imidazol-3-ium-2-yl) tris(fluoranyl)methanesulfonate
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
trifluoromethanesulfonic acid (1-hexyl-3-methyl-imidazol-3-ium-2-yl) ester
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C11H18F3N2O3S/c1-3-4-5-6-7-16-9-8-15(2)10(16)19-20(17,18)11(12,13)14/h8-9H,3-7H2,1-2H3/q+1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
RSOJHFHDYVUYOQ-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
3.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
315.099023
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C11H18F3N2O3S+
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
315.33243
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCCCCN1C=C[N+](=C1OS(=O)(=O)C(F)(F)F)C
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCCCCN1C=C[N+](=C1OS(=O)(=O)C(F)(F)F)C
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
60.6
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
315.099023
20
0
0
0
0
0
0
0
1
1