23681234 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 11 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 1 4 -1 1 2 3 3 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 14 14 13 4 6 23 15 15 7 10 16 8 9 11 17 12 18 14 19 13 20 13 21 15 22 1 7 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 6 3 7 10 16 3 1 10 6 19 14 22 15 2 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 2.866 5.4641 2 4.5981 5.4641 2.866 2.866 2 3.732 3.732 2 3.732 2.866 3.732 4.5981 2.866 1.4631 4.269 4.269 1.4631 4.269 3.1951 2 -3.75 3.75 0.75 3.25 1.75 0.25 -0.75 -1.25 -1.25 0.75 -2.25 -2.25 -2.75 1.75 2.25 0.87 -0.94 -0.94 0.44 -2.56 -2.56 2.06 1.37 3 8 8 8 8 8 8 6 7 7 8 9 11 12 3 8 9 11 12 13 13 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 225 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0703020040000000000000000000000000000000000300000000000000000010000001A02000800000C16A09822300880000200880220D20800020000200500088800000AC808362281131080700024C00108998780C0A00E04000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;(E)-4-(4-chlorophenyl)-4-hydroxy-but-2-enoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;(E)-4-(4-chlorophenyl)-4-hydroxy-2-butenoate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;(<I>E</I>)-4-(4-chlorophenyl)-4-hydroxybut-2-enoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;(E)-4-(4-chlorophenyl)-4-hydroxybut-2-enoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;(E)-4-(4-chlorophenyl)-4-oxidanyl-but-2-enoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;(E)-4-(4-chlorophenyl)-4-hydroxy-but-2-enoate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C10H9ClO3.Na/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14;/h1-6,9,12H,(H,13,14);/q;+1/p-1/b6-5+; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FOMSNJCIQOFNOT-IPZCTEOASA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 234.0059661 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C10H8ClNaO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 234.61 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1C(C=CC(=O)[O-])O)Cl.[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1C(/C=C/C(=O)[O-])O)Cl.[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 60.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 234.0059661 15 1 0 1 1 1 0 0 2 -1