52940039 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 7 7 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 2 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 2 3 4 13 31 15 8 9 12 10 11 14 10 16 17 11 18 19 20 21 22 23 13 24 25 26 27 15 28 29 30 1 2 2 1 1 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 30 31 3 3 2 4 4.732 3.866 3.866 3 4.732 3 4.732 3.866 3 3.866 4.732 2.3894 2.788 4.9441 5.3426 2.788 2.3894 5.3426 4.9441 4.0781 4.4766 2.788 2.3894 3.654 3.2554 5.269 2.4631 -2.845 -3.845 -2.845 -2.845 4.155 -0.345 1.655 0.155 0.155 1.155 1.155 -1.345 -1.845 2.655 3.155 0.2627 -0.4276 -0.4276 0.2627 1.7376 1.0473 1.0473 1.7376 -1.9276 -1.2373 -1.2624 -1.9527 3.2376 2.5473 2.845 -4.155 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 290 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07338004000000000000000000000000000000000002C0000000000000000000000001E04000800000000E5C0068000030000820800081080704000000000000000008800000040000000201000000000008000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(2-oxoethyl)piperazin-1-yl]ethanesulfonic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(2-oxoethyl)-1-piperazinyl]ethanesulfonic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(2-oxoethyl)piperazin-1-yl]ethanesulfonic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(2-oxoethyl)piperazin-1-yl]ethanesulfonic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(2-oxidanylideneethyl)piperazin-1-yl]ethanesulfonic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(2-ketoethyl)piperazino]ethanesulfonic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C8H16N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h7H,1-6,8H2,(H,12,13,14) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BIOBCKBQKDNVOT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 236.08307817 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C8H16N2O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 236.29 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1CN(CCN1CCS(=O)(=O)O)CC=O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1CN(CCN1CCS(=O)(=O)O)CC=O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 86.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 236.08307817 15 0 0 0 0 0 0 0 1 -1