5281951 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 16 16 16 16 8 8 8 8 8 8 7 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 2 2 2 2 3 4 5 6 11 11 12 12 13 13 13 14 14 14 15 16 17 17 18 19 19 20 20 21 21 22 22 23 24 25 26 5 7 8 15 6 9 10 16 27 28 37 38 23 27 24 28 15 17 19 16 18 20 21 22 18 29 30 25 31 26 32 23 33 24 34 25 26 35 36 1 2 2 1 1 2 2 1 2 2 1 1 1 2 1 2 2 1 1 2 1 1 1 1 2 1 1 2 1 2 1 2 1 2 1 1 1 1 1 17 13 29 18 30 14 2 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 3.732 8.0622 2 9.7942 3.732 8.0622 2.732 4.732 9.0622 7.0622 2 9.7942 4.5981 7.1962 3.732 8.0622 5.4641 6.3301 4.5981 7.1962 2.866 8.9282 2.866 8.9282 3.732 8.0622 2 9.7942 5.4641 6.3301 5.135 6.6592 2.3291 9.4651 3.732 8.0622 3.1951 8.5991 -1.25 1.25 3.75 -3.75 -2.25 2.25 -1.25 -1.25 1.25 1.25 1.75 -1.75 0.25 -0.25 -0.25 0.25 -0.25 0.25 1.25 -1.25 0.25 -0.25 1.25 -1.25 1.75 -1.75 2.75 -2.75 -0.87 0.87 1.56 -1.56 -0.06 0.06 2.37 -2.37 -2.56 2.56 8 8 8 8 8 8 8 8 8 8 8 8 13 13 14 14 15 16 19 20 21 22 23 24 15 19 16 20 21 22 25 26 23 24 25 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 818 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B3800700000000000000000000000000000000000306000000000000000014000001C04000800000C0881580030C182000082A40224424470C2004020020008881800648808202280919180200460800008C8071080000E08000000200400001000000040080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-isothiocyanato-2-[(E)-2-(4-isothiocyanato-2-sulfo-phenyl)vinyl]benzenesulfonic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-isothiocyanato-2-[(E)-2-(4-isothiocyanato-2-sulfophenyl)ethenyl]benzenesulfonic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-isothiocyanato-2-[(<I>E</I>)-2-(4-isothiocyanato-2-sulfophenyl)ethenyl]benzenesulfonic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-isothiocyanato-2-[(E)-2-(4-isothiocyanato-2-sulfophenyl)ethenyl]benzenesulfonic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-isothiocyanato-2-[(E)-2-(4-isothiocyanato-2-sulfo-phenyl)ethenyl]benzenesulfonic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-isothiocyanato-2-[(E)-2-(4-isothiocyanato-2-sulfo-phenyl)vinyl]besylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H10N2O6S4/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24/h1-8H,(H,19,20,21)(H,22,23,24)/b2-1+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YSCNMFDFYJUPEF-OWOJBTEDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 453.94217074 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H10N2O6S4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 454.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C=C1N=C=S)S(=O)(=O)O)C=CC2=C(C=C(C=C2)N=C=S)S(=O)(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C=C1N=C=S)S(=O)(=O)O)/C=C/C2=C(C=C(C=C2)N=C=S)S(=O)(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 214 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 453.94217074 28 0 0 0 1 1 0 0 1 1