4936 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 16 8 8 8 8 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 2 2 3 4 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 12 13 13 14 14 15 15 16 16 17 18 19 19 19 20 20 20 21 21 21 22 22 22 23 24 3 4 5 6 13 7 22 7 8 25 9 26 10 27 28 11 29 30 11 31 32 33 34 14 19 20 21 15 16 17 18 17 35 18 36 37 38 39 40 41 42 43 44 45 46 47 23 48 49 24 50 1 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 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 3 4 5 -1 3 1 6 2 7 8 25 3 1 7 3 6 9 26 3 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 6.001 8.5991 6.8671 5.135 6.001 7.7331 6.8671 7.7331 6.001 6.8671 6.001 8.5991 8.5991 8.5991 9.4651 7.7331 9.4651 7.7331 8.5991 9.5991 7.5991 4.269 3.403 2.5369 7.7331 6.3301 7.9451 8.3437 5.789 5.3905 6.4685 7.2656 5.3905 5.789 10.0021 7.1962 10.0021 7.1962 9.2191 8.5991 7.9791 9.5991 10.2191 9.5991 7.5991 6.9791 7.5991 4.6675 3.8705 2 0 -1.5 -0.5 -0.5 1 -2 -1.5 -3 -2 -3.5 -3 2.5 -0.5 1.5 -0 -0 1 1 3.5 2.5 2.5 0 -0.5 -1 -1.38 -1.19 -3.5826 -2.8923 -1.4174 -2.1077 -3.975 -3.975 -2.8923 -3.5826 -0.31 -0.31 1.31 1.31 3.5 4.12 3.5 1.88 2.5 3.12 3.12 2.5 1.88 0.4749 0.4749 -1.31 3 3 3 8 8 8 8 8 8 1 6 7 13 13 14 14 15 16 4 2 3 15 16 17 18 17 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 454 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783800400000000000000000000000000000000000306000000000000000010000001A00000000000E14A09802320680000400C01A204200200208002020000888000608880D262284311A823820A4C0110AA80780C0D00FA0000000000000004000000000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-(4-tert-butylphenoxy)cyclohexyl] prop-2-ynyl sulfite IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sulfurous acid [2-(4-tert-butylphenoxy)cyclohexyl] prop-2-ynyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-(4-<I>tert</I>-butylphenoxy)cyclohexyl] prop-2-ynyl sulfite IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-(4-tert-butylphenoxy)cyclohexyl] prop-2-ynyl sulfite IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-(4-tert-butylphenoxy)cyclohexyl] prop-2-ynyl sulfite IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sulfurous acid [2-(4-tert-butylphenoxy)cyclohexyl] propargyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H26O4S/c1-5-14-21-24(20)23-18-9-7-6-8-17(18)22-16-12-10-15(11-13-16)19(2,3)4/h1,10-13,17-18H,6-9,14H2,2-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZYHMJXZULPZUED-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 350.15518048 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H26O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 350.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)C1=CC=C(C=C1)OC2CCCCC2OS(=O)OCC#C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)C1=CC=C(C=C1)OC2CCCCC2OS(=O)OCC#C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 64 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 350.15518048 24 3 0 3 0 0 0 0 1 -1