78449 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 16 8 8 8 8 8 7 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 2 3 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 2 3 4 5 18 47 21 54 20 52 53 9 10 22 23 11 24 25 12 26 27 13 28 29 14 30 31 15 32 33 16 34 35 17 36 37 18 38 39 19 40 41 42 43 44 45 46 21 48 49 50 51 1 1 2 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 1 1 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 47 48 49 50 51 52 53 54 1.403 2.269 0.5369 0.903 1.903 5.3001 7.8982 7.4651 8.3312 6.5991 9.1972 5.7331 10.0632 4.8671 10.9292 4.001 11.7953 3.135 12.6613 7.0321 6.1661 7.8637 7.0666 7.9326 8.7297 6.2006 6.9976 9.5957 8.7987 6.1316 5.3346 9.6647 10.4617 4.4685 5.2656 11.3278 10.5307 4.3996 3.6025 11.3967 12.1938 2.7365 3.5335 12.9713 13.1982 12.3513 0 7.4307 6.6336 5.7676 6.5646 8.4351 7.8982 4.7631 0.866 1.366 0.366 1.732 0 5.023 4.523 1.366 0.866 0.866 1.366 1.366 0.866 0.866 1.366 1.366 0.866 0.866 1.366 5.023 4.523 1.841 1.841 0.3911 0.3911 0.3911 0.3911 1.841 1.841 1.841 1.841 0.3911 0.3911 0.3911 0.3911 1.841 1.841 1.841 1.841 0.3911 0.3911 0.3911 0.3911 0.8291 1.676 1.903 0.676 5.4979 5.4979 4.048 4.048 4.833 3.903 4.713 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 254 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 00000371F0723800400000000000000000000000000000000000000000000000000000000000001E00100800000800E1800602000040028000000000003000000000000000008000000002100200000000000004100000000180C0A00000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-aminoethanol;dodecyl hydrogen sulfate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-aminoethanol;sulfuric acid dodecyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-aminoethanol;dodecyl hydrogen sulfate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-aminoethanol;dodecyl hydrogen sulfate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-azanylethanol;dodecyl hydrogen sulfate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-aminoethanol;sulfuric acid lauryl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H26O4S.C2H7NO/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;3-1-2-4/h2-12H2,1H3,(H,13,14,15);4H,1-3H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QVBODZPPYSSMEL-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 327.20794433 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H33NO5S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 327.48 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCOS(=O)(=O)O.C(CO)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCOS(=O)(=O)O.C(CO)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 118 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 327.20794433 21 0 0 0 0 0 0 0 2 -1