54436473 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 34 35 36 37 38 39 40 41 16 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 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 4 4 5 6 6 7 7 8 8 9 10 11 11 11 12 12 13 14 14 14 15 15 16 16 18 18 19 19 20 20 21 21 22 23 23 25 26 26 2 3 12 15 22 38 17 24 40 25 39 27 41 28 29 13 18 19 13 28 30 17 20 21 16 31 17 29 22 32 23 33 25 34 26 35 24 24 36 27 27 37 2 2 1 1 1 1 2 1 1 1 1 1 1 3 3 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 12 1 28 13 11 30 3 1 15 1 31 16 17 29 3 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 34 35 36 37 38 39 40 41 6.001 5.501 6.501 8.5991 3.403 10.3312 2.5369 4.269 8.5991 6.8671 7.7331 6.8671 6.8671 4.269 5.135 5.135 4.269 7.7331 8.5991 3.403 5.135 8.5991 9.4651 9.4651 3.403 5.135 4.269 7.7331 6.001 6.3301 4.5981 7.1962 8.5991 2.866 5.672 10.0021 5.672 8.0622 2 10.8681 4.8059 0.75 1.616 -0.116 5.25 -0.75 4.25 -4.25 -5.25 0.25 -1.75 2.75 1.25 2.25 -2.25 0.25 -0.75 -1.25 3.75 2.25 -2.75 -2.75 4.25 2.75 3.75 -3.75 -3.75 -4.25 0.75 -1.25 2.56 0.56 4.06 1.63 -2.44 -2.44 2.44 -4.06 5.56 -3.94 3.94 -5.56 8 8 1 8 8 1 8 8 8 8 8 8 8 8 11 11 12 14 14 15 18 19 20 21 22 23 25 26 18 19 13 20 21 16 22 23 25 26 24 24 27 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 900 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07B3800400000000000000000000000000000000000306000000000000000014000001E04000800000C0485D800B0068000020A9806A05200706200002420100888010688C809A63282151280710124C01109998F8ACCB0CE20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[1-cyano-2-(3,4-dihydroxyphenyl)vinyl]sulfonyl-2-(3,4-dihydroxybenzoyl)prop-2-enenitrile IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[1-cyano-2-(3,4-dihydroxyphenyl)ethenyl]sulfonyl-2-[(3,4-dihydroxyphenyl)-oxomethyl]-2-propenenitrile IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[1-cyano-2-(3,4-dihydroxyphenyl)ethenyl]sulfonyl-2-(3,4-dihydroxybenzoyl)prop-2-enenitrile IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[1-cyano-2-(3,4-dihydroxyphenyl)ethenyl]sulfonyl-2-(3,4-dihydroxybenzoyl)prop-2-enenitrile IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3,4-bis(oxidanyl)phenyl]carbonyl-3-[2-[3,4-bis(oxidanyl)phenyl]-1-cyano-ethenyl]sulfonyl-prop-2-enenitrile IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[1-cyano-2-(3,4-dihydroxyphenyl)vinyl]sulfonyl-2-protocatechuoyl-acrylonitrile InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H12N2O7S/c20-8-13(19(26)12-2-4-16(23)18(25)7-12)10-29(27,28)14(9-21)5-11-1-3-15(22)17(24)6-11/h1-7,10,22-25H InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WLCDRQRWTWZVKV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 412.03652190 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H12N2O7S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 412.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C(C=C1C=C(C#N)S(=O)(=O)C=C(C#N)C(=O)C2=CC(=C(C=C2)O)O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C(C=C1C=C(C#N)S(=O)(=O)C=C(C#N)C(=O)C2=CC(=C(C=C2)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 188 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 412.03652190 29 0 0 0 2 0 2 0 1 -1