70815 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 7 6 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 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 13 14 14 2 3 4 14 33 6 12 26 7 8 15 9 16 17 10 18 19 11 20 21 11 22 23 24 25 13 27 28 14 29 30 31 32 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 4.5981 4.5981 5.5981 3.5981 2.866 2.866 2 3.732 2 3.732 2.866 3.732 3.732 4.5981 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 4.8101 5.2087 5.135 2.345 3.345 2.345 2.345 -0.655 -1.655 -2.155 -2.155 -3.155 -3.155 -3.655 -0.155 0.845 1.345 -1.345 -1.5724 -2.2627 -2.2627 -1.5724 -3.0473 -3.7376 -3.7376 -3.0473 -4.13 -4.13 -0.345 -0.7376 -0.0473 1.4276 0.7373 0.7624 1.4527 3.655 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 239 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 5 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 3-(cyclohexylamino)propane-1-sulfonic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(cyclohexylamino)-1-propanesulfonic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(cyclohexylamino)propane-1-sulfonic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(cyclohexylamino)propane-1-sulfonic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(cyclohexylamino)propane-1-sulfonic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(cyclohexylamino)propane-1-sulfonic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H19NO3S/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h9-10H,1-8H2,(H,11,12,13) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PJWWRFATQTVXHA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -1.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 221.10856464 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H19NO3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 221.32 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCC(CC1)NCCCS(=O)(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCC(CC1)NCCCS(=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 2021.10.14 221.10856464 14 0 0 0 0 0 0 0 1 -1