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7.4321
7.8479
8.6182
6.6618
7.2242
8.4102
6.4539
5.4641
5.9641
4.5981
4.5981
3.732
5.4641
3.732
2.866
6.2731
2.866
4.6551
4.9641
2
6.5519
7.64
4.8101
5.2087
4.386
3.9875
3.52
3.1215
5.6762
6.0747
3.9441
4.3426
2.654
2.2554
3.0781
3.4766
4.0654
4.5997
1.69
1.4631
2.31
7.0535
6.9163
6.0503
1.1267
-0.8296
0.3565
-0.0594
2.1048
1.3346
0.9188
1.8261
3.3649
-0.6739
0.3261
-1.1739
0.8261
-2.1739
-2.6739
2.4139
-3.6739
2.4139
3.3649
-4.1739
4.1739
0.1485
-1.2565
-0.5663
0.9087
0.2184
-0.5913
-1.2816
0.2435
0.9337
-2.7565
-2.0663
-2.0913
-2.7816
-4.2565
-3.5663
2.2223
3.8665
-3.637
-4.4839
-4.7109
3.8095
4.6755
4.5384
8
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18
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1
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
423
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
9
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E0733180400000000000000000000000000160000000000000000000000000018000001F04000000000800C102142F90170C1002A0001027647000802D1112A00940001830008048020088001400000800028000211080800000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(1-methyl-3-octyl-imidazol-1-ium-2-yl) trifluoromethanesulfonate
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
trifluoromethanesulfonic acid (1-methyl-3-octyl-2-imidazol-1-iumyl) ester
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
(1-methyl-3-octylimidazol-1-ium-2-yl) trifluoromethanesulfonate
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
(1-methyl-3-octyl-imidazol-1-ium-2-yl) tris(fluoranyl)methanesulfonate
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
trifluoromethanesulfonic acid (1-methyl-3-octyl-imidazol-1-ium-2-yl) ester
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C13H22F3N2O3S/c1-3-4-5-6-7-8-9-18-11-10-17(2)12(18)21-22(19,20)13(14,15)16/h10-11H,3-9H2,1-2H3/q+1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
IIUJURRRZXOPJZ-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
4.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
343.130323
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C13H22F3N2O3S+
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
343.38559
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCCCCCCN1C=C[N+](=C1OS(=O)(=O)C(F)(F)F)C
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCCCCCCN1C=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
343.130323
22
0
0
0
0
0
0
0
1
1