23831 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 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 1 1 2 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 3 4 5 14 15 32 33 8 9 12 10 11 13 10 18 19 11 16 17 20 21 22 23 14 24 25 15 26 27 28 29 30 31 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 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 32 33 3 4.732 3 2 4 3.866 3.866 3 4.732 3 4.732 3.866 3.866 3 4.732 4.9441 5.3426 2.3894 2.788 2.788 2.3894 5.3426 4.9441 4.0781 4.4766 3.654 3.2554 2.788 2.3894 4.9441 5.3426 5.269 2.4631 -3 4 -4 -3 -3 -0.5 1.5 0 0 1 1 -1.5 2.5 -2 3 -0.5826 0.1077 0.1077 -0.5826 1.5826 0.8923 0.8923 1.5826 -2.0826 -1.3923 3.0826 2.3923 -1.4174 -2.1077 2.4174 3.1077 4.31 -4.31 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 267 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E07338004000000000000000000000000000000000002C0000000000000000000000001E04000800000000E5C0068000030002820000000000704000000000000000000800000250000000001000000000009000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-[4-(2-hydroxyethyl)-1-piperazinyl]ethanesulfonic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 2-[4-(2-hydroxyethyl)piperazino]ethanesulfonic acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 JKMHFZQWWAIEOD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 238.098728 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C8H18N2O4S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 238.30452 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1CN(CCN1CCO)CCS(=O)(=O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1CN(CCN1CCO)CCS(=O)(=O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 89.5 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 238.098728 15 0 0 0 0 0 0 0 1 1