23672302 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 40 41 42 43 44 45 46 16 11 8 8 8 6 6 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 1 1 1 1 1 1 2 1 3 -1 1 1 1 1 2 6 6 6 6 7 7 8 8 8 8 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 17 17 18 19 19 20 21 21 21 22 22 22 23 23 23 3 4 5 9 3 7 13 14 15 9 17 11 21 22 23 10 12 19 16 20 16 18 24 25 26 27 28 29 30 31 32 33 18 34 35 20 36 37 38 39 40 41 42 43 44 45 46 1 2 2 1 7 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 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 40 41 42 43 44 45 46 4.5981 5.4641 4.5981 3.832 5.5981 2.866 3.732 8.1282 4.5981 5.4641 7.2641 5.4641 2 2.366 2.6924 6.358 3.732 4.5981 6.358 7.2641 8.9923 8.6315 7.6249 1.69 1.4631 2.31 2.903 2.056 1.8291 2.0818 2.5847 3.303 6.3509 3.1951 4.5981 6.3509 7.7998 9.3044 9.528 8.6802 8.0958 8.9436 9.1673 8.1606 7.3128 7.0891 -1.1941 -2.6941 -2.1941 -1.8368 -1.1941 -0.1941 0.3059 1.83 -0.1941 0.3059 1.3267 1.3059 -0.6941 0.6719 -1.1789 1.8405 1.3059 1.8059 -0.2288 0.2851 2.3334 0.9659 2.6941 -0.1572 -1.0041 -1.2311 0.9819 1.2088 0.3619 -1.0713 -1.7895 -1.2866 2.4605 1.6159 2.4259 -0.8487 -0.027 1.7976 2.6454 2.8691 0.6539 0.4302 1.278 3.0062 3.2299 2.382 8 8 8 8 8 8 8 8 8 8 8 7 7 9 10 10 11 11 12 12 17 19 9 17 10 12 19 16 20 16 18 18 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 496 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783020400000000000000000000000000000000000306000000000000000C15000001804000000000E008058003201C00000028002204200704200402000000888100000880820228011108020002080000888070080C00FC0000280001400008000050000280000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2,6-ditert-butylnaphthalene-1-sulfonate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2,6-ditert-butyl-1-naphthalenesulfonate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2,6-di<I>tert</I>-butylnaphthalene-1-sulfonate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2,6-ditert-butylnaphthalene-1-sulfonate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2,6-ditert-butylnaphthalene-1-sulfonate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2,6-ditert-butylnaphthalene-1-sulfonate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H24O3S.Na/c1-17(2,3)13-8-9-14-12(11-13)7-10-15(18(4,5)6)16(14)22(19,20)21;/h7-11H,1-6H3,(H,19,20,21);/q;+1/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XYEXKDCAGSHWSD-UHFFFAOYSA-M Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 342.12656005 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H23NaO3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 342.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)C1=CC2=C(C=C1)C(=C(C=C2)C(C)(C)C)S(=O)(=O)[O-].[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)C1=CC2=C(C=C1)C(=C(C=C2)C(C)(C)C)S(=O)(=O)[O-].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 65.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 342.12656005 23 0 0 0 0 0 0 0 2 -1