70608795 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 15 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 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 3 4 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 22 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 2 3 4 5 6 7 8 12 15 13 16 14 17 18 21 24 19 22 25 20 23 26 18 31 19 32 20 33 21 34 22 35 23 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 28 29 30 52 53 54 55 56 57 58 59 1 1 1 2 1 1 1 2 1 2 1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 47 48 49 50 51 52 53 54 55 56 57 58 59 9.9259 10.7919 9.0599 9.4259 10.4259 10.7919 9.0599 8.4259 10.7919 9.0599 6.4259 11.658 8.1939 7.9259 9.9259 9.9259 7.9259 11.658 8.1939 6.9259 9.9259 9.9259 6.9259 10.7919 9.0599 5.4259 1.403 2.269 0.5369 1.403 12.1949 7.6569 8.2359 9.389 10.4629 8.2359 12.1949 7.6569 6.6159 9.389 10.4629 6.6159 11.4119 10.7919 10.1719 8.4399 9.0599 9.6799 5.4259 4.8059 5.4259 2.579 2.8059 1.959 0.8469 0 0.2269 0.866 1.9399 5.12 5.62 4.62 5.986 4.254 6.62 3.62 5.986 8.62 1.62 5.986 7.12 3.12 5.12 7.12 3.12 6.852 8.12 2.12 5.12 8.12 2.12 6.852 9.62 0.62 5.986 5.2565 5.7565 5.7565 4.2565 6.81 3.43 4.5831 6.81 3.43 7.389 8.43 1.81 4.5831 8.43 1.81 7.389 9.62 10.24 9.62 0.62 0 0.62 6.606 5.986 5.366 5.2196 6.0665 6.2935 6.2935 6.0665 5.2196 3.9465 3.9465 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 15 16 17 12 15 13 16 14 17 18 21 19 22 20 23 18 19 20 21 22 23 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 415 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07838020000000000000000000000000000000000003060C0000000000000015000001A00000020000C0480980032068000011080422042008002000020200008880006088808262280111280300024C01108880780C0000E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methylprop-1-ene;tris-p-tolyl phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methyl-1-propene;phosphoric acid tris(4-methylphenyl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methylprop-1-ene;tris(4-methylphenyl) phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methylprop-1-ene;tris(4-methylphenyl) phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methylprop-1-ene;tris(4-methylphenyl) phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 isobutylene;phosphoric acid tris-p-tolyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H21O4P.C4H8/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21;1-4(2)3/h4-15H,1-3H3;1H2,2-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GXBMFUCEUMFGFG-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 424.18034640 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H29O4P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 424.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C.CC(=C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C.CC(=C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 44.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 424.18034640 30 0 0 0 0 0 0 0 2 -1