53424615 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 16 8 8 8 8 8 8 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 2 2 3 4 4 5 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 16 17 17 17 3 5 6 7 9 25 15 14 29 30 11 17 24 10 11 18 12 13 19 20 14 21 16 22 15 16 23 26 27 28 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 9 2 10 11 18 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 5.135 3.403 4.269 2.5369 6.001 4.635 5.635 5.135 4.269 4.269 5.135 3.403 5.135 3.403 4.269 5.135 6.001 4.269 5.7456 5.3471 2.866 5.672 5.672 4.5981 3.403 5.691 6.538 6.311 2 6.001 2.69 -2.31 2.19 1.19 3.19 3.556 1.824 -3.31 -1.81 -0.81 -2.31 -0.31 -0.31 0.69 1.19 0.69 -3.81 -2.43 -2.4177 -1.7274 -0.62 -0.62 1 -3.62 -2.93 -4.3469 -4.12 -3.2731 0.88 3.81 3 8 8 8 8 8 8 9 10 10 12 13 14 15 2 12 13 14 16 15 16 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 327 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 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0723800400000000000000000000000000000000000300000000000000000010000001E00100800000C14E19806320682C002808002204200300200002020000888800E88880B362282911384700124D011199807D0F0B60E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-hydroxy-4-[1-hydroxy-2-(methylamino)ethyl]phenyl] hydrogen sulfate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sulfuric acid [2-hydroxy-4-[1-hydroxy-2-(methylamino)ethyl]phenyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-hydroxy-4-[1-hydroxy-2-(methylamino)ethyl]phenyl] hydrogen sulfate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-hydroxy-4-[1-hydroxy-2-(methylamino)ethyl]phenyl] hydrogen sulfate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[2-(methylamino)-1-oxidanyl-ethyl]-2-oxidanyl-phenyl] hydrogen sulfate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sulfuric acid [2-hydroxy-4-[1-hydroxy-2-(methylamino)ethyl]phenyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H13NO6S/c1-10-5-8(12)6-2-3-9(7(11)4-6)16-17(13,14)15/h2-4,8,10-12H,5H2,1H3,(H,13,14,15) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AELFRHHZGTVYGJ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -4.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 263.04635831 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H13NO6S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 263.27 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CNCC(C1=CC(=C(C=C1)OS(=O)(=O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CNCC(C1=CC(=C(C=C1)OS(=O)(=O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 125 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 263.04635831 17 1 0 1 0 0 0 0 1 -1