81831 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 16 8 8 8 8 8 8 7 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 2 2 3 3 4 4 5 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 5 6 7 14 10 26 11 27 12 28 29 9 13 15 10 11 12 16 17 18 19 20 21 14 22 23 24 25 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 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 7.7331 2.5369 4.269 4.269 8.5991 8.2331 7.2331 5.135 4.269 3.403 3.769 4.769 6.001 6.8671 5.135 3.0044 3.8015 3.294 3.294 5.2439 5.2439 5.6025 6.3996 7.2656 6.4685 2 3.959 4.579 9.136 -0 -0 1.732 -1.732 -0.5 0.866 -0.866 0.5 0 -0.5 0.866 -0.866 0 0.5 1.12 -0.9749 -0.9749 1.2646 0.4675 -1.2646 -0.4675 -0.4749 -0.4749 0.9749 0.9749 -0.31 2.269 -2.269 -0.19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 233 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 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0623800400000000000000000000000000000000000000000000000000000000000001E04100800000C88E5C006800002C002820000000000704000000000000000800800000210000000000040000110009000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]amino]ethanesulfonic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]ethanesulfonic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]ethanesulfonic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]ethanesulfonic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[2-(hydroxymethyl)-1,3-bis(oxidanyl)propan-2-yl]amino]ethanesulfonic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(2-hydroxy-1,1-dimethylol-ethyl)amino]ethanesulfonic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H15NO6S/c8-3-6(4-9,5-10)7-1-2-14(11,12)13/h7-10H,1-5H2,(H,11,12,13) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JOCBASBOOFNAJA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -5.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 229.06200837 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H15NO6S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 229.25 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(CS(=O)(=O)O)NC(CO)(CO)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(CS(=O)(=O)O)NC(CO)(CO)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 136 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 229.06200837 14 0 0 0 0 0 0 0 1 -1