67815 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 9 9 9 9 9 9 9 9 9 8 8 8 6 6 6 6 1 1 1 1 1 2 3 4 5 6 7 8 9 10 11 14 14 16 11 12 13 15 14 14 15 15 16 16 17 17 17 18 15 16 17 1 2 2 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 6.3301 4.0981 5.0981 4.9641 5.9641 3.232 4.232 2 2.366 3.366 7.1962 6.8301 5.8301 4.5981 5.4641 3.732 2.866 7.7331 1 0.866 -0.866 1.366 -0.366 0.366 -1.366 -1.5 -0.134 -1.866 1.5 0.134 1.866 0 0.5 -0.5 -1 1.19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 387 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371006031C04000000000000000000000000000000000000000000000000000000000000009040008000008000040100000000000820000000000704000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,1,2,2,3,3,4,4,4-nonafluoro-1-butanesulfonic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,1,2,2,3,3,4,4,4-nonakis(fluoranyl)butane-1-sulfonic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C4HF9O3S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H,14,15,16) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JGTNAGYHADQMCM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 299.95026852 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C4HF9O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 300.10 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(C(F)(F)S(=O)(=O)O)(F)F)(C(F)(F)F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(C(F)(F)S(=O)(=O)O)(F)F)(C(F)(F)F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 62.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 299.95026852 17 0 0 0 0 0 0 0 1 -1