100211 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 16 8 8 8 8 8 7 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 2 2 3 3 4 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 4 5 6 14 10 29 11 30 31 8 9 17 11 12 13 10 15 16 14 18 19 20 21 22 23 24 25 26 27 28 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 10 2 9 14 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 31 8.5991 6.8671 2.5369 9.4651 9.0991 8.0991 5.135 4.269 6.001 6.8671 3.403 3.769 4.769 7.7331 5.6025 6.3996 5.135 6.1309 3.0044 3.8015 4.3059 3.459 3.232 4.232 5.079 5.3059 7.3346 8.1316 7.404 2 10.0021 0.028 1.028 -0.472 0.528 -0.838 0.894 0.028 -0.472 -0.472 0.028 -0.972 0.394 -1.338 -0.472 -0.9469 -0.9469 0.648 0.453 -1.4469 -1.4469 0.704 0.931 0.084 -1.648 -1.875 -1.028 -0.9469 -0.9469 1.338 -0.782 0.218 3 10 18 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 256 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 4 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371E0623800400000000000000000000000000000000000000000000000000000000000001E04100800000C9CE5C006820002C002820000000000704000000000000000800800000210000000000440000010009000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 2-hydroxy-3-[(2-hydroxy-1,1-dimethyl-ethyl)amino]propane-1-sulfonic acid IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-1-propanesulfonic acid IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfonic acid IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 3-[(2-methyl-1-oxidanyl-propan-2-yl)amino]-2-oxidanyl-propane-1-sulfonic acid IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 2-hydroxy-3-[(2-hydroxy-1,1-dimethyl-ethyl)amino]propane-1-sulfonic acid InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C7H17NO5S/c1-7(2,5-9)8-3-6(10)4-14(11,12)13/h6,8-10H,3-5H2,1-2H3,(H,11,12,13) InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 ACERFIHBIWMFOR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 -4.3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 227.082744 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C7H17NO5S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 227.27858 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CC(C)(CO)NCC(CS(=O)(=O)O)O SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 CC(C)(CO)NCC(CS(=O)(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 115 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 227.082744 14 1 0 1 0 0 0 0 1 1