23704272 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 11 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 22 23 4 5 6 11 4 12 32 10 18 28 9 10 12 11 13 15 14 16 17 24 16 25 17 26 27 29 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 2 1 2 1 1 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 2.134 3 3 2 4 4.7484 3.866 3.866 4.76 3 3 4.76 2.134 5.666 2.134 5.666 5.6086 5.597 6.4803 6.4572 7.3405 7.329 4.7528 1.597 6.2018 1.597 4.2079 6.2018 5.0565 6.4875 2.4631 6.45 7.881 7.8623 2.2772 3.7772 -1.7228 3.2772 2.2772 2.2772 -1.7574 -0.2228 0.7772 -0.7574 1.2772 -0.7228 1.3119 0.7772 -0.2436 -0.2228 0.7981 -2.2673 -3.2673 -1.7774 -3.7772 -2.2874 -3.2873 1.9319 1.0872 -0.5556 -0.5328 -2.0611 1.1101 -3.571 -1.1574 -2.0328 -4.3972 -1.9836 -3.6035 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 11 12 13 14 15 18 18 19 20 21 22 9 10 12 11 13 15 14 16 17 16 17 19 20 21 22 23 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 475 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07A38204000000000000000000000000000000000003060C0000000000000C15400001E04100800000C0C81D80030C7C2C00202800224424070C20040212200088818066C88082662C2919384700866D019C8D80790C0B00E808001C0001E000001000380003C0000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;5-anilino-4-hydroxy-naphthalene-1-sulfonate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;5-anilino-4-hydroxy-1-naphthalenesulfonate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;5-anilino-4-hydroxynaphthalene-1-sulfonate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;5-anilino-4-hydroxynaphthalene-1-sulfonate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;4-oxidanyl-5-phenylazanyl-naphthalene-1-sulfonate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;5-anilino-4-hydroxy-naphthalene-1-sulfonate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H13NO4S.Na/c18-14-9-10-15(22(19,20)21)12-7-4-8-13(16(12)14)17-11-5-2-1-3-6-11;/h1-10,17-18H,(H,19,20,21);/q;+1/p-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CISZPRVOBGCVFX-UHFFFAOYSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 337.03847332 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H12NNaO4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 337.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)NC2=CC=CC3=C(C=CC(=C32)O)S(=O)(=O)[O-].[Na+] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)NC2=CC=CC3=C(C=CC(=C32)O)S(=O)(=O)[O-].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 97.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 337.03847332 23 0 0 0 0 0 0 0 2 -1