657301 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 39 40 41 42 16 8 8 8 8 8 8 8 7 6 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 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 20 21 5 6 7 8 12 37 19 39 20 40 41 42 10 11 22 13 14 15 12 23 24 16 25 26 27 28 29 30 31 32 33 34 17 18 20 35 19 36 21 21 38 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 12 2 11 16 25 3 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 39 40 41 42 8.27 0.866 0 3.4641 9.136 7.404 7.77 8.77 2.5981 3.4641 2.5981 1.732 4.3301 2.9641 3.9641 1.732 2.5981 0.866 0.866 2.5981 1.732 2.0611 2.8101 3.2087 1.732 4.6401 4.8671 4.0201 3.501 2.6541 2.4272 3.4272 4.2741 4.501 3.135 0.3291 0.866 1.732 0 3.4641 9.673 6.8671 3.5115 4.12 0.62 0.62 4.0115 3.0115 4.3775 2.6455 5.12 5.62 4.12 3.62 6.12 6.486 4.754 2.62 2.12 2.12 1.12 1.12 0.62 5.43 3.5374 4.2277 4.24 5.5831 6.43 6.6569 6.796 7.023 6.176 4.444 4.217 5.064 2.43 2.43 4.74 0 0 0 3.7015 3.3215 3 8 8 8 8 8 8 12 16 16 17 18 19 20 2 17 18 20 19 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 286 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0723800400000000000000000000000000000000000300000000000000000010000001E00100800000C9CE19806320682C002808002204200300200002020000088800E08880A372282911384700025D015989807D0F0B60E00000108000000000000021000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[2-(tert-butylamino)-1-hydroxy-ethyl]benzene-1,3-diol;sulfuric acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;sulfuric acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[2-(<I>tert</I>-butylamino)-1-hydroxyethyl]benzene-1,3-diol;sulfuric acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;sulfuric acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[2-(tert-butylamino)-1-oxidanyl-ethyl]benzene-1,3-diol;sulfuric acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[2-(tert-butylamino)-1-hydroxy-ethyl]resorcinol;sulfuric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H19NO3.H2O4S/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8;1-5(2,3)4/h4-6,11,13-16H,7H2,1-3H3;(H2,1,2,3,4) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MUPQZWGSBCWCAV-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 323.10387318 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H21NO7S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 323.36 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)NCC(C1=CC(=CC(=C1)O)O)O.OS(=O)(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)NCC(C1=CC(=CC(=C1)O)O)O.OS(=O)(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 156 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 323.10387318 21 1 0 1 0 0 0 0 2 -1