23665720 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 11 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 1 3 -1 1 1 1 1 2 6 6 6 7 7 7 8 8 9 10 11 11 12 12 13 14 14 15 15 16 3 4 5 9 3 10 23 24 8 9 12 10 14 11 13 13 17 15 18 19 16 20 16 21 22 1 2 2 1 7 1 1 1 1 1 2 1 2 2 2 1 1 1 1 1 1 1 2 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 3 2.134 3 2 4 3 3.866 3.866 3 3 2.134 4.76 2.134 4.76 5.666 5.666 1.597 4.7528 1.597 4.7528 6.2018 6.2018 2.4631 3.5369 -1.405 -2.905 -2.405 -1.405 -1.405 2.595 0.095 1.095 -0.405 1.595 0.095 -0.4397 1.095 1.6297 0.0742 1.1158 -0.215 -1.0596 1.405 2.2496 -0.2379 1.4279 2.905 2.905 8 8 8 8 8 8 8 8 8 8 8 7 7 7 8 8 9 10 11 12 14 15 8 9 12 10 14 11 13 13 15 16 16 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 327 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0723020400000000000000000000000000000000000306000000000000000C15000001C04100000000C0881580030C1C0400002800224424070C2004020020008881800648808202280919180200060900008C8071080800E800400C00016000000080180002C0000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;4-aminonaphthalene-1-sulfonate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;4-amino-1-naphthalenesulfonate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;4-aminonaphthalene-1-sulfonate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;4-aminonaphthalene-1-sulfonate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;4-azanylnaphthalene-1-sulfonate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;dansate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H9NO3S.Na/c11-9-5-6-10(15(12,13)14)8-4-2-1-3-7(8)9;/h1-6H,11H2,(H,12,13,14);/q;+1/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JWSRMCCRAJUMLX-UHFFFAOYSA-M Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 245.01225857 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H8NNaO3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 245.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])N.[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])N.[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 91.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 245.01225857 16 0 0 0 0 0 0 0 2 -1