44151717 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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 16 16 11 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 7 -1 1 1 1 1 2 2 2 2 3 4 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 23 24 24 24 25 25 26 26 27 27 28 29 29 29 30 30 31 32 32 33 33 34 34 35 35 36 37 37 38 39 39 4 5 6 23 7 8 9 31 7 69 39 12 13 40 41 14 42 43 15 44 45 16 46 47 17 48 49 18 50 51 19 52 53 20 54 55 22 56 57 21 58 59 24 60 61 23 25 26 62 63 64 27 65 28 66 28 67 68 30 31 32 33 35 34 37 70 36 71 36 72 38 73 74 38 75 76 77 78 1 2 2 1 1 2 2 1 7 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 2 1 1 2 1 1 1 1 1 1 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 11.7953 5.6997 4.8337 11.7953 12.7953 10.7953 5.6997 4.6997 6.6997 5.8976 6.5991 5.7331 7.4651 4.8671 8.3312 4.001 9.1972 3.135 10.0632 2.269 1.403 10.9292 11.7953 0.5369 10.9292 12.6613 11.7953 12.6613 6.5657 6.5657 5.6997 7.4597 5.6997 4.8337 7.4597 4.8337 8.3657 8.3657 6.7637 6.9976 6.2006 5.3346 6.1316 7.0666 7.8637 5.2656 4.4685 8.7297 7.9326 3.6025 4.3996 8.7987 9.5957 3.5335 2.7365 10.4617 9.6647 1.8705 2.6675 1.8015 1.0044 0.2269 0 0.8469 10.3923 13.1982 11.7953 13.1982 12.3322 7.4525 5.6997 4.2968 7.4525 4.2968 8.9015 8.9015 7.3006 6.7637 3.62 8.441 6.941 4.62 3.62 3.62 7.441 8.441 8.441 14.1065 2.62 2.12 2.12 2.62 2.62 2.12 2.12 2.62 2.62 2.12 2.62 2.12 2.62 2.12 1.12 2.12 0.62 1.12 9.941 10.941 9.441 9.4063 11.441 9.941 11.4756 10.941 9.9201 10.9618 14.6065 3.095 3.095 1.645 1.645 1.645 1.645 3.095 3.095 3.095 3.095 1.645 1.645 1.645 1.645 3.095 3.095 3.095 3.095 1.645 1.645 3.095 3.095 2.6569 1.81 1.5831 0.81 2.43 0 0.81 4.93 8.7863 12.061 9.631 12.0956 11.251 9.6081 11.2738 14.2965 15.2265 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 22 22 23 25 26 27 29 29 29 30 30 31 32 33 34 35 37 23 25 26 27 28 28 30 31 32 33 35 34 37 36 36 38 38 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 657 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 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 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07838206000000000000000000000000000000000003060C0000000000000C15400001A04000800000C008058023201C00000828802204280704200402000000888180000880820228011108020002080000888070080C00E80000080001400000000010000280000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-dodecylbenzenesulfonic acid;formaldehyde;naphthalene-1-sulfonate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-dodecylbenzenesulfonic acid;formaldehyde;1-naphthalenesulfonate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-dodecylbenzenesulfonic acid;formaldehyde;naphthalene-1-sulfonate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-dodecylbenzenesulfonic acid;formaldehyde;naphthalene-1-sulfonate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-dodecylbenzenesulfonic acid;methanal;naphthalene-1-sulfonate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;formaldehyde;2-laurylbesylic acid;naphthalene-1-sulfonate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H30O3S.C10H8O3S.CH2O.Na/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;1-2;/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);1-7H,(H,11,12,13);1H2;/q;;;+1/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GKPCZIOZKXPSMK-UHFFFAOYSA-M Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 586.20349021 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C29H39NaO7S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 586.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)O.C=O.C1=CC=C2C(=C1)C=CC=C2S(=O)(=O)[O-].[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)O.C=O.C1=CC=C2C(=C1)C=CC=C2S(=O)(=O)[O-].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 145 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 586.20349021 39 0 0 0 0 0 0 0 4 1