16684434 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 80 16 11 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 3 1 4 -1 1 1 2 3 4 5 6 6 7 7 8 8 9 9 10 10 11 12 12 12 14 14 14 2 12 6 4 13 13 7 8 9 13 10 15 11 16 11 17 18 14 19 20 21 22 23 1 1 1 7 1 2 1 2 2 1 1 1 1 1 2 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 3.732 4.5981 7.1962 7.1962 5.4641 5.4641 6.3301 5.4641 7.1962 6.3301 7.1962 2.866 6.3301 2 4.9272 7.7331 6.3301 7.7331 3.2646 2.4675 1.69 1.4631 2.31 -0.75 -0.25 2.25 1.25 1.25 -0.75 -0.25 -1.75 -0.75 -2.25 -1.75 -0.25 0.75 -0.75 -2.06 -0.44 -2.87 -2.06 0.2249 0.2249 -0.2131 -1.06 -1.2869 8 8 8 8 8 8 6 6 7 8 9 10 7 8 9 10 11 11 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 180 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 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 00000371C0703020400000000000000100000000000000000000300000000000000000010000001A04000000000C0080D800320980000000880220D208000200002400000888190008C808263280151080310024C00108898788C8208E00000000000400000000000000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;(2-carboxylatophenyl)sulfanyl-ethyl-mercury IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;[(2-carboxylatophenyl)thio]-ethylmercury IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;(2-carboxylatophenyl)sulfanyl-ethylmercury IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;(2-carboxylatophenyl)sulfanyl-ethylmercury IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;(2-carboxylatophenyl)sulfanyl-ethyl-mercury IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;[(2-carboxylatophenyl)thio]-ethyl-mercury InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C7H6O2S.C2H5.Hg.Na/c8-7(9)5-3-1-2-4-6(5)10;1-2;;/h1-4,10H,(H,8,9);1H2,2H3;;/q;;2*+1/p-2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RTKIYNMVFMVABJ-UHFFFAOYSA-L Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 405.992739 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H9HgNaO2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 404.82 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC[Hg]SC1=CC=CC=C1C(=O)[O-].[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC[Hg]SC1=CC=CC=C1C(=O)[O-].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 65.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 405.992739 14 0 0 0 0 0 0 0 2 -1