44147293 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 38 39 16 16 11 11 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 3 1 4 1 6 -1 9 -1 1 1 1 1 2 2 2 2 5 5 12 12 12 13 13 13 14 14 15 15 16 17 17 18 19 20 20 21 22 23 23 24 24 25 26 26 27 27 28 6 7 8 19 9 10 11 25 18 39 15 23 34 14 16 18 17 20 16 21 29 19 30 22 22 21 31 32 33 24 26 25 35 27 28 36 28 37 38 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 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 36 37 38 39 3.732 10.7378 11.6096 2 5.4641 2.866 3.232 4.232 10.7417 11.7378 9.7378 8.9942 6.3301 6.3301 8.1301 7.2241 5.4641 5.4641 4.5981 7.2241 8.1301 4.5981 9.8622 9.866 10.734 10.7263 11.5981 11.5942 7.2169 5.4641 7.2169 8.6659 4.0611 8.9918 9.3303 10.7239 12.1362 12.1299 4.9272 0.4221 1.3913 2.8879 0.4221 -2.5779 0.9221 -0.4439 1.2881 2.3912 1.3874 1.3951 -1.602 -1.0779 -0.0779 -1.0987 -1.6126 0.4221 -1.5779 -0.0779 0.4568 -0.0571 -1.0779 -1.1054 -0.1054 0.3913 -1.6087 -0.1121 -1.1121 -2.2325 1.0421 1.0767 0.255 -1.3879 -2.222 0.2067 -2.2287 0.1959 -1.4241 -2.8879 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 14 14 15 15 17 18 19 20 23 23 24 25 26 27 14 16 18 17 20 16 21 19 22 22 21 24 26 25 27 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 671 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07A38306000000000000000000000000000000000003060C0000000000000C15400001E04100800000C0C81D80030C7C2C00202800224424070C20040212200088818066C88082662C2919384700C64D011C8D807B0C0B00E980001C4201800003000038840300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;4-hydroxy-6-(3-sulfonatoanilino)naphthalene-2-sulfonate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;4-hydroxy-6-(3-sulfonatoanilino)-2-naphthalenesulfonate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;4-hydroxy-6-(3-sulfonatoanilino)naphthalene-2-sulfonate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;4-hydroxy-6-(3-sulfonatoanilino)naphthalene-2-sulfonate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;4-oxidanyl-6-[(3-sulfonatophenyl)amino]naphthalene-2-sulfonate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;4-hydroxy-6-(3-sulfonatoanilino)naphthalene-2-sulfonate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H13NO7S2.2Na/c18-16-9-14(26(22,23)24)6-10-4-5-12(8-15(10)16)17-11-2-1-3-13(7-11)25(19,20)21;;/h1-9,17-18H,(H,19,20,21)(H,22,23,24);;/q;2*+1/p-2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RUFRBLXRAZYUDD-UHFFFAOYSA-L Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 438.97723260 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H11NNa2O7S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 439.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC(=C1)S(=O)(=O)[O-])NC2=CC3=C(C=C(C=C3C=C2)S(=O)(=O)[O-])O.[Na+].[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC(=C1)S(=O)(=O)[O-])NC2=CC3=C(C=C(C=C3C=C2)S(=O)(=O)[O-])O.[Na+].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 163 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 438.97723260 28 0 0 0 0 0 0 0 3 2