57483572 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 16 8 8 8 7 7 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 6 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 12 13 13 13 14 14 14 15 15 15 2 3 4 15 9 7 9 11 9 12 14 8 16 17 10 18 19 13 20 21 12 22 23 24 25 26 27 28 29 30 31 32 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 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 5.7 5.4921 6.6782 4.7219 3.732 4.232 3.732 2.866 4.5411 2.866 2.923 3.232 2 4.8198 5.9079 3.9441 4.3426 2.654 2.2554 3.0781 3.4766 2.3334 2.8676 1.69 1.4631 2.31 5.3214 5.1843 4.3182 5.3015 6.0368 6.5144 -0.3733 0.6048 -0.1654 -0.5812 0.3261 1.8649 -0.6739 -1.1739 0.9139 -2.1739 0.9139 1.8649 -2.6739 2.6739 -1.3515 -1.2565 -0.5663 -0.5913 -1.2816 -2.7565 -2.0663 0.7223 2.3665 -2.137 -2.9839 -3.2109 2.3095 3.1755 3.0384 -1.4804 -1.9579 -1.2226 8 8 8 8 8 5 5 6 6 11 9 11 9 12 12 1 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 286 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0733000400000000000000000000000000160000000000000000000000000018000001E04000000000800C10204AF90170C1002A0001027647000802D1112A00940001830008048000088001400000800028000200000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (1-butyl-3-methyl-imidazol-3-ium-2-yl) methanesulfonate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 methanesulfonic acid (1-butyl-3-methyl-2-imidazol-3-iumyl) ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (1-butyl-3-methylimidazol-3-ium-2-yl) methanesulfonate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (1-butyl-3-methylimidazol-3-ium-2-yl) methanesulfonate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (1-butyl-3-methyl-imidazol-3-ium-2-yl) methanesulfonate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 methanesulfonic acid (1-butyl-3-methyl-imidazol-3-ium-2-yl) ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C9H17N2O3S/c1-4-5-6-11-8-7-10(2)9(11)14-15(3,12)13/h7-8H,4-6H2,1-3H3/q+1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ACJVKZLOVRHXHH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 233.09598858 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C9H17N2O3S+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 233.31 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCN1C=C[N+](=C1OS(=O)(=O)C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCN1C=C[N+](=C1OS(=O)(=O)C)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 60.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 233.09598858 15 0 0 0 0 0 0 0 1 -1