70370949 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 16 8 8 8 7 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 3 -1 1 1 1 2 2 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 14 15 16 16 17 17 18 18 19 19 20 20 21 3 4 14 12 30 8 16 26 7 9 11 10 12 9 13 22 13 23 14 24 15 25 15 27 17 18 19 28 20 29 21 31 21 32 33 1 2 1 1 1 1 1 1 1 1 2 1 2 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 2 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 24 25 26 27 28 29 30 31 32 33 2.866 4.5981 2 2.866 8.1282 5.4641 5.4641 7.2641 6.358 6.358 4.5981 4.5981 7.2641 3.732 3.732 8.9962 9 9.8602 9.868 10.7282 10.732 6.3509 6.3509 4.5981 7.7998 8.1258 3.1951 8.4643 9.8578 4.0611 9.8703 11.2639 11.2702 1.155 -1.845 0.655 2.155 1.1792 0.655 -0.345 0.6758 1.1897 -0.8797 1.155 -0.845 -0.3658 0.655 -0.345 0.6825 -0.3175 1.1858 -0.8142 0.6892 -0.3108 1.8096 -1.4996 1.775 -0.6779 1.7992 -0.655 -0.6296 1.8058 -2.155 -1.4342 1.0012 -0.6188 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 6 7 7 8 8 10 11 12 14 16 16 17 18 19 20 7 9 11 10 12 9 13 13 14 15 15 17 18 19 20 21 21 -1 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 367 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07A30004000000000000000000000000000000000003060C0000000000000C15400001E04100800000C0C81D80030C7C2C00202800224424060C20040212200088818066C88082662C2919384700864D011C8D80790D0B30E980001C4001800003000038800300000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 7-anilino-4-hydroxy-naphthalene-2-sulfinate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 7-anilino-4-hydroxy-2-naphthalenesulfinate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 7-anilino-4-hydroxynaphthalene-2-sulfinate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 7-anilino-4-hydroxynaphthalene-2-sulfinate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-oxidanyl-7-phenylazanyl-naphthalene-2-sulfinate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 7-anilino-4-hydroxy-naphthalene-2-sulfinate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H13NO3S/c18-16-10-14(21(19)20)9-11-8-13(6-7-15(11)16)17-12-4-2-1-3-5-12/h1-10,17-18H,(H,19,20)/p-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BMGQJDAGAWHKBO-UHFFFAOYSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 298.05378942 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H12NO3S- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 298.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)NC2=CC3=CC(=CC(=C3C=C2)O)S(=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)NC2=CC3=CC(=CC(=C3C=C2)O)S(=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 91.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 298.05378942 21 0 0 0 0 0 0 0 1 -1