44237407 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 16 9 9 9 9 9 9 8 8 8 8 7 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 2 3 4 5 6 7 8 8 11 11 12 12 13 13 13 14 14 17 17 18 18 19 19 20 21 22 22 23 23 24 24 25 26 26 27 28 28 28 9 10 12 22 15 15 15 16 16 16 13 34 25 28 19 33 14 15 16 17 18 20 29 21 30 20 21 31 32 23 24 25 35 26 36 27 27 37 38 39 40 41 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 2 1 1 1 1 2 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 6.3301 7.1962 7.9622 6.1962 9.1962 8.1962 8.8389 6.1962 6.8301 5.8301 2.866 7.1962 7.1962 7.1962 7.1962 8.1962 8.0622 6.3301 7.1962 8.0622 6.3301 5.4641 4.5981 5.4641 3.732 4.5981 3.732 2 8.5991 5.7932 8.5991 5.7932 7.7331 5.8862 4.5981 6.001 4.5981 3.1951 1.69 1.4631 2.31 -2.25 4.25 3.8928 3.25 2.25 3.25 1.484 2.25 -3.116 -1.384 -2.25 -1.75 2.25 1.25 3.25 2.25 0.75 0.75 -0.75 -0.25 -0.25 -2.75 -2.25 -3.75 -2.75 -4.25 -3.75 -2.75 1.06 1.06 -0.56 -0.56 -2.06 1.7131 -1.63 -4.06 -4.87 -4.06 -2.2131 -3.06 -3.2869 8 8 8 8 8 8 8 8 8 8 8 8 14 14 17 18 19 19 22 22 23 24 25 26 17 18 20 21 20 21 23 24 25 26 27 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 609 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07A39C0400000000000000000000000000000000000306000000000000000014000001F04104800000C4C81D81232C780400602800224424070C20810202200088818066C880C262284B19B80702064D01108F80790D0E10E88000004000000001000000800000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methoxy-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]benzenesulfonamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methoxybenzenesulfonamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methoxybenzenesulfonamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methoxybenzenesulfonamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-3-methoxy-benzenesulfonamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methoxy-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]benzenesulfonamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H13F6NO4S/c1-27-12-3-2-4-13(9-12)28(25,26)23-11-7-5-10(6-8-11)14(24,15(17,18)19)16(20,21)22/h2-9,23-24H,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BAQORPODJXBEJX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 429.04694804 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H13F6NO4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 429.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC(=CC=C1)S(=O)(=O)NC2=CC=C(C=C2)C(C(F)(F)F)(C(F)(F)F)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC(=CC=C1)S(=O)(=O)NC2=CC=C(C=C2)C(C(F)(F)F)(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 84 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 429.04694804 28 0 0 0 0 0 0 0 1 -1