23723892 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 16 11 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 1 3 -1 1 1 1 1 2 6 7 8 8 8 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 21 22 3 4 5 10 3 20 22 9 11 27 16 12 13 14 15 14 23 15 24 25 26 17 19 18 28 20 22 21 29 21 30 31 1 2 2 1 7 2 2 1 1 1 2 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 9 -1 8 16 19 17 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 24 25 26 27 28 29 30 31 9.7942 11.5263 10.6603 10.2942 9.2942 2 4.5981 6.3301 5.4641 8.9282 7.1962 8.9282 8.0622 8.0622 7.1962 4.5981 4.5981 3.732 3.732 2.866 2.866 3.732 9.4651 8.0622 8.0622 6.6592 6.3301 5.135 3.732 2.3291 3.1951 -2.067 -2.067 -2.567 -1.201 -2.933 1.433 2.933 -0.067 -0.567 -1.567 -0.567 -0.567 -2.067 -0.067 -1.567 -0.067 0.933 1.433 -0.567 0.933 -0.067 2.433 -0.257 -2.687 0.553 -1.877 0.553 1.243 -1.187 -0.377 2.743 8 8 8 8 8 8 10 10 11 11 12 13 12 13 14 15 14 15 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 625 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0733820400000000000000000000000000000000000304000000000000000010000001E04180000000C0CA1D00230C180620002A803AC72C070D204402002001888191064D808203288919180200060980008C9871000000000040000000000000008000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;4-[(2Z)-2-(3-formyl-4-oxo-cyclohexa-2,5-dien-1-ylidene)hydrazino]benzenesulfonate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;4-[(2Z)-2-(3-formyl-4-oxo-1-cyclohexa-2,5-dienylidene)hydrazinyl]benzenesulfonate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;4-[(2<I>Z</I>)-2-(3-formyl-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]benzenesulfonate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;4-[(2Z)-2-(3-formyl-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]benzenesulfonate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;4-[(2Z)-2-(3-methanoyl-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)hydrazinyl]benzenesulfonate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;4-[(N'Z)-N'-(3-formyl-4-keto-cyclohexa-2,5-dien-1-ylidene)hydrazino]besylate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H10N2O5S.Na/c16-8-9-7-11(3-6-13(9)17)15-14-10-1-4-12(5-2-10)21(18,19)20;/h1-8,14H,(H,18,19,20);/q;+1/p-1/b15-11-; InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PTGFQQXVVJRLMU-PNCOJPCNSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.01298685 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H9N2NaO5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.28 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC=C1NN=C2C=CC(=O)C(=C2)C=O)S(=O)(=O)[O-].[Na+] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC=C1N/N=C\2/C=CC(=O)C(=C2)C=O)S(=O)(=O)[O-].[Na+] 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 2021.05.07 328.01298685 22 0 0 0 1 1 0 0 2 -1