20241711 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 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 1 1 1 1 1 2 2 3 6 6 6 7 7 7 8 8 9 10 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 3 4 5 10 11 31 34 9 17 27 8 9 11 10 12 14 13 15 16 23 15 24 16 25 26 28 18 19 20 29 21 30 22 32 22 33 35 1 2 2 1 1 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 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 2.4631 7.8623 2.3722 -1.6278 3.3722 2.3722 2.3722 -1.6624 -0.1278 0.8722 -0.6624 1.3722 -0.6278 1.4069 0.8722 -0.1486 -0.1278 0.8931 -2.1723 -3.1723 -1.6824 -3.6822 -2.1924 -3.1923 2.0269 1.1822 -0.4606 -0.4378 -1.9661 1.2051 -3.476 -1.0624 -1.9378 -4.3022 -1.8886 3.6822 -3.5085 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 8 8 9 10 11 12 13 14 17 17 18 19 20 21 8 9 11 10 12 14 13 15 16 15 16 18 19 20 21 22 22 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 469 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 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 00000371C07A38004000000000000000000000000000000000003060C0000000000000C15400001E04100800000C0C81D80030C7C2C00282800224424070C20040212200088818066C88082662C2919384700866D019C8D80790C0B00E808001C0001E000001000380003C0000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 5-anilino-4-hydroxy-naphthalene-1-sulfonic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-anilino-4-hydroxy-1-naphthalenesulfonic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 5-anilino-4-hydroxynaphthalene-1-sulfonic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 5-anilino-4-hydroxynaphthalene-1-sulfonic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-oxidanyl-5-phenylazanyl-naphthalene-1-sulfonic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5-anilino-4-hydroxy-naphthalene-1-sulfonic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H13NO4S/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) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YSURVJCWZSUQSE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 315.05652907 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H13NO4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 315.3 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 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 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 95 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 315.05652907 22 0 0 0 0 0 0 0 1 -1