29942573 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 36 37 16 16 8 8 8 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 4 -1 7 -1 1 1 1 1 2 2 2 2 3 3 10 10 10 11 11 11 12 12 13 13 14 15 15 16 17 18 18 19 20 21 21 22 22 23 23 24 24 25 26 4 5 6 17 7 8 9 24 16 37 13 21 32 12 14 16 15 18 14 19 27 17 28 20 20 19 29 30 31 22 23 25 33 26 34 25 26 35 36 1 2 2 1 1 2 2 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 2 2 1 1 1 2 1 1 1 2 1 2 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 36 37 2.866 11.6 4.5981 2 2.366 3.366 12.4679 12.0966 11.1033 8.1282 5.4641 5.4641 7.2641 6.358 4.5981 4.5981 3.732 6.358 7.2641 3.732 8.9962 9 9.8602 10.732 9.868 10.7282 6.3509 4.5981 6.3509 7.7998 3.1951 8.1258 8.4643 9.8578 9.8703 11.2639 4.0611 1.222 1.1845 -1.778 1.722 0.356 2.088 1.6811 0.3165 2.0524 -0.8022 -0.278 0.722 -0.2988 -0.8127 1.222 -0.778 0.722 1.2566 0.7428 -0.278 -0.3055 0.6945 -0.8088 0.6878 1.1912 -0.3122 -1.4326 1.842 1.8766 1.0549 -0.588 -1.4222 1.0066 -1.4288 1.8111 -0.6242 -2.088 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 12 12 13 13 15 16 17 18 21 21 22 23 24 24 12 14 16 15 18 14 19 17 20 20 19 22 23 25 26 25 26 -2 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 663 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 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 00000371C07A38006000000000000000000000000000000000003060C0000000000000C15400001E04100800000C0C81D80030C7C2C00202800224424070C20040212200088818066C88082662C2919384700864D011C8D807B0C0B00E980401C4001800003008038800300000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-6-(4-sulfonatoanilino)naphthalene-2-sulfonate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-6-(4-sulfonatoanilino)-2-naphthalenesulfonate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-6-(4-sulfonatoanilino)naphthalene-2-sulfonate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-6-(4-sulfonatoanilino)naphthalene-2-sulfonate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-oxidanyl-6-[(4-sulfonatophenyl)amino]naphthalene-2-sulfonate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-6-(4-sulfonatoanilino)naphthalene-2-sulfonate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H13NO7S2/c18-16-9-14(26(22,23)24)7-10-1-2-12(8-15(10)16)17-11-3-5-13(6-4-11)25(19,20)21/h1-9,17-18H,(H,19,20,21)(H,22,23,24)/p-2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FJXDLBKKOLWLDP-UHFFFAOYSA-L Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -0.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 392.99769404 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H11NO7S2-2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC=C1NC2=CC3=C(C=C(C=C3C=C2)S(=O)(=O)[O-])O)S(=O)(=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC=C1NC2=CC3=C(C=C(C=C3C=C2)S(=O)(=O)[O-])O)S(=O)(=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 163 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 392.99769404 26 0 0 0 0 0 0 0 1 -1