23668670 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 16 11 8 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 2 1 4 -1 1 1 1 1 2 3 3 7 7 7 8 8 8 9 9 10 10 11 12 12 13 14 15 15 16 17 18 18 19 19 20 20 21 21 22 22 23 4 5 6 13 4 14 32 10 18 29 9 11 12 14 15 11 17 24 13 25 16 16 17 26 27 28 19 20 21 30 22 31 23 33 23 34 35 1 2 2 1 7 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 2 1 2 1 1 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 34 35 3.732 2 5.4641 2.866 3.232 4.232 8.9942 6.3301 6.3301 8.1301 7.2241 5.4641 4.5981 5.4641 7.2241 4.5981 8.1301 9.8622 9.866 10.7263 10.734 11.5942 11.5981 7.2169 5.4641 7.2169 4.0611 8.6659 8.9918 9.3303 10.7239 4.9272 10.7364 12.1299 12.1362 1.222 1.222 -1.778 1.722 0.356 2.088 1.2461 0.722 -0.278 0.7428 1.2566 1.222 0.722 -0.778 -0.8127 -0.278 -0.2988 0.7495 -0.2505 1.2528 -0.7472 0.7562 -0.2438 1.8766 1.842 -1.4326 -0.588 -0.6109 1.8661 -0.5626 1.8728 -2.088 -1.3672 1.0682 -0.5518 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 12 13 14 15 18 18 19 20 21 22 9 11 12 14 15 11 17 13 16 16 17 19 20 21 22 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 475 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07A38204000000000000000000000000000000000003060C0000000000000C15400001E04100800000C0C81D80030C7C2C00202800224424070C20040212200088818066C88082662C2919384700864D011C8D80790D0B30E980001C4001800003000038800300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;7-anilino-4-hydroxy-naphthalene-2-sulfonate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;7-anilino-4-hydroxy-2-naphthalenesulfonate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;7-anilino-4-hydroxynaphthalene-2-sulfonate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;7-anilino-4-hydroxynaphthalene-2-sulfonate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;4-oxidanyl-7-phenylazanyl-naphthalene-2-sulfonate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;7-anilino-4-hydroxy-naphthalene-2-sulfonate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H13NO4S.Na/c18-16-10-14(22(19,20)21)9-11-8-13(6-7-15(11)16)17-12-4-2-1-3-5-12;/h1-10,17-18H,(H,19,20,21);/q;+1/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IFDKBIXAJJBAQT-UHFFFAOYSA-M Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 337.03847332 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H12NNaO4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 337.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)NC2=CC3=CC(=CC(=C3C=C2)O)S(=O)(=O)[O-].[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)NC2=CC3=CC(=CC(=C3C=C2)O)S(=O)(=O)[O-].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 97.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 337.03847332 23 0 0 0 0 0 0 0 2 -1