66898 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 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 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 2 3 4 13 30 6 12 25 7 8 14 9 15 16 10 17 18 11 19 20 11 21 22 23 24 13 26 27 28 29 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 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 4.5981 5.4641 4.0981 5.0981 2.866 2.866 2 3.732 2 3.732 2.866 3.732 3.732 3.403 1.788 1.3894 4.3426 3.9441 1.3894 1.788 3.9441 4.3426 2.4675 3.2646 2.3291 3.9441 4.3426 3.52 3.1215 5.4641 1.94 2.44 2.806 1.074 -0.06 -1.06 -1.56 -1.56 -2.56 -2.56 -3.06 0.44 1.44 -0.75 -0.9774 -1.6677 -1.6677 -0.9774 -2.4523 -3.1426 -3.1426 -2.4523 -3.535 -3.535 0.25 -0.1426 0.5477 2.0226 1.3323 3.06 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 226 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0723000400000000000000000000000000000000000300000000000000000000000001C04100800000828C54004800002C000820000000000704000000000000000800800000000020080000400000010008000011000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(cyclohexylamino)ethanesulfonic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(cyclohexylamino)ethanesulfonic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(cyclohexylamino)ethanesulfonic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(cyclohexylamino)ethanesulfonic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(cyclohexylamino)ethanesulfonic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(cyclohexylamino)ethanesulfonic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H17NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h8-9H,1-7H2,(H,10,11,12) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MKWKNSIESPFAQN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -1.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 207.09291458 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H17NO3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 207.29 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCC(CC1)NCCS(=O)(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCC(CC1)NCCS(=O)(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 74.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 207.09291458 13 0 0 0 0 0 0 0 1 -1