6440181 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 16 16 11 11 8 8 8 8 8 8 8 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 3 1 4 1 5 -1 6 -1 9 -1 12 1 1 1 1 1 2 2 2 2 5 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 19 20 20 21 21 22 23 6 7 8 19 9 10 11 22 12 13 18 14 15 16 24 25 26 27 28 29 30 31 32 18 19 20 33 21 23 34 22 35 23 36 1 2 2 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 12 5 13 18 17 33 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 6.3301 8.0622 8.9282 7.1962 3.732 6.3301 7.3301 5.3301 8.9282 7.5622 8.5622 3.732 2.866 2 2.366 3.366 5.4641 4.5981 6.3301 5.4641 7.1962 7.1962 6.3301 2.31 1.4631 1.69 1.8291 2.056 2.903 3.903 3.676 2.8291 4.5981 4.9272 7.7331 6.3301 1.5 -1.5 -3 3 -1 2.5 1.5 1.5 -2 -2.366 -0.634 0 0.5 1 -0.366 1.366 0 0.5 0.5 -1 0 -1 -1.5 1.5369 1.31 0.4631 -0.056 -0.903 -0.676 1.056 1.903 1.676 1.12 -1.31 0.31 -2.12 8 8 8 8 8 8 17 17 19 20 21 22 19 20 21 23 22 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 578 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0723830600000000000000000000000000000000000300000000000000000010000001C04040000000C88C15804320182100002A002306304704200402000002888182000980820A28011108020002080000888070080000E10000000400400002000000080080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;4-[(Z)-[tert-butyl(oxido)iminio]methyl]benzene-1,3-disulfonate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;4-[(Z)-[tert-butyl(oxido)iminio]methyl]benzene-1,3-disulfonate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;4-[(<I>Z</I>)-[<I>tert</I>-butyl(oxido)azaniumylidene]methyl]benzene-1,3-disulfonate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;4-[(Z)-[tert-butyl(oxido)azaniumylidene]methyl]benzene-1,3-disulfonate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;4-[(Z)-[tert-butyl(oxidanidyl)azaniumylidene]methyl]benzene-1,3-disulfonate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;4-[(Z)-[tert-butyl(oxido)iminio]methyl]benzene-1,3-disulfonate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H15NO7S2.2Na/c1-11(2,3)12(13)7-8-4-5-9(20(14,15)16)6-10(8)21(17,18)19;;/h4-7H,1-3H3,(H,14,15,16)(H,17,18,19);;/q;2*+1/p-2/b12-7-;; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XLZOVRYBVCMCGL-BPNVQINPSA-L Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 380.99288266 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H13NNa2O7S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 381.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)[N+](=CC1=C(C=C(C=C1)S(=O)(=O)[O-])S(=O)(=O)[O-])[O-].[Na+].[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)/[N+](=C/C1=C(C=C(C=C1)S(=O)(=O)[O-])S(=O)(=O)[O-])/[O-].[Na+].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 160 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 380.99288266 23 0 0 0 1 1 0 0 3 -1