5483111 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 16 8 8 8 8 8 7 7 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 1 1 2 3 6 6 7 7 8 8 9 9 9 10 10 11 12 13 13 15 15 16 16 17 17 18 19 19 20 20 20 21 22 23 23 24 25 25 25 2 4 5 11 38 14 22 39 8 12 19 31 10 11 15 12 16 13 14 14 26 17 27 18 28 18 29 30 21 22 21 23 25 32 24 24 33 34 35 36 37 1 2 2 1 1 2 1 1 1 2 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 7 -1 8 12 10 14 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 34 35 36 37 38 39 4.5981 4.5981 2.866 3.5981 5.5981 5.4641 4.5981 3.732 5.4641 5.4641 4.5981 4.5981 3.732 3.732 6.358 6.358 7.2641 7.2641 3.732 2.866 2.866 4.5981 3.732 4.5981 2 3.1951 6.3509 6.3509 7.7998 7.7998 3.1951 2.3291 3.732 5.135 2.31 1.4631 1.69 4.0611 6.001 -3.095 -4.095 -0.095 -3.095 -3.095 2.405 0.905 1.405 -1.595 -0.595 -2.095 -0.095 -1.595 -0.595 -2.1297 -0.0603 -1.6158 -0.5742 2.405 3.905 2.905 2.905 4.405 3.905 4.405 -1.905 -2.7496 0.5596 -1.9279 -0.2621 1.095 2.595 5.025 4.215 4.9419 4.715 3.8681 -4.405 2.715 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 15 16 17 19 19 20 20 22 23 10 15 16 17 18 18 21 22 21 23 24 24 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 694 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07B3800400000000000000000000000000000000000306080000000000000814000001E04180800000C0C81D80032C680620282A803A4724070D20400202200188801276CD80A26B292959380700064D81108D90798C8808EA0000040001010004000008000202000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (4Z)-4-[(2-hydroxy-5-methyl-phenyl)hydrazono]-3-oxo-naphthalene-1-sulfonic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (4Z)-4-[(2-hydroxy-5-methylphenyl)hydrazinylidene]-3-oxo-1-naphthalenesulfonic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (4<I>Z</I>)-4-[(2-hydroxy-5-methylphenyl)hydrazinylidene]-3-oxonaphthalene-1-sulfonic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (4Z)-4-[(2-hydroxy-5-methylphenyl)hydrazinylidene]-3-oxonaphthalene-1-sulfonic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (4Z)-4-[(5-methyl-2-oxidanyl-phenyl)hydrazinylidene]-3-oxidanylidene-naphthalene-1-sulfonic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (4Z)-4-[(2-hydroxy-5-methyl-phenyl)hydrazono]-3-keto-naphthalene-1-sulfonic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H14N2O5S/c1-10-6-7-14(20)13(8-10)18-19-17-12-5-3-2-4-11(12)16(9-15(17)21)25(22,23)24/h2-9,18,20H,1H3,(H,22,23,24)/b19-17- InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ASFVMSDYPYMUFL-ZPHPHTNESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 358.06234272 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H14N2O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 358.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=C(C=C1)O)NN=C2C3=CC=CC=C3C(=CC2=O)S(=O)(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=C(C=C1)O)N/N=C\2/C3=CC=CC=C3C(=CC2=O)S(=O)(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 124 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 358.06234272 25 0 0 0 1 1 0 0 1 -1