diethyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]butan-1-one;3,3-dimethyl-2-(thian-1-ium-1-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]butan-1-one;3,3-dimethyl-2-(thiolan-1-ium-1-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]butan-1-one;dimethyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium;2-(1,4-oxathian-4-ium-4-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]ethanone;2-(thian-1-ium-1-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]ethanone;2-(thiolan-1-ium-1-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]ethanone;1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thian-1-ium-4-one

C159H185F54O29S9+9 — CID 157102018

IUPACdiethyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]butan-1-one;3,3-dimethyl-2-(thian-1-ium-1-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]butan-1-one;3,3-dimethyl-2-(thiolan-1-ium-1-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]butan-1-one;dimethyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium;2-(1,4-oxathian-4-ium-4-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]ethanone;2-(thian-1-ium-1-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]ethanone;2-(thiolan-1-ium-1-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]ethanone;1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thian-1-ium-4-one
SMILESCC(C)(C)C(C(=O)c1ccc(OCC(O)(C(F)(F)F)C(F)(F)F)cc1)[S+]1CCCC1.CC(C)(C)C(C(=O)c1ccc(OCC(O)(C(F)(F)F)C(F)(F)F)cc1)[S+]1CCCCC1.CC(C)(C)C(C(=O)c1ccc(OCC(O)(C(F)(F)F)C(F)(F)F)cc1)[S+]1CCOCC1.CC[S+](CC)c1ccc(OCC(OCOC)(C(F)(F)F)C(F)(F)F)cc1.COCOC(COc1ccc([S+](C)C)cc1)(C(F)(F)F)C(F)(F)F.O=C(C[S+]1CCCC1)c1ccc(OCC(O)(C(F)(F)F)C(F)(F)F)cc1.O=C(C[S+]1CCCCC1)c1ccc(OCC(O)(C(F)(F)F)C(F)(F)F)cc1.O=C(C[S+]1CCOCC1)c1ccc(OCC(O)(C(F)(F)F)C(F)(F)F)cc1.O=C1CC[S+](c2ccc(OCC(O)(C(F)(F)F)C(F)(F)F)c3ccccc23)CC1
InChIInChI=1S/C21H27F6O3S.C20H25F6O4S.C20H25F6O3S.C19H17F6O3S.C17H19F6O3S.C16H17F6O4S.C16H17F6O3S.C16H21F6O3S.C14H17F6O3S/c1-18(2,3)17(31-11-5-4-6-12-31)16(28)14-7-9-15(10-8-14)30-13-19(29,20(22,23)24)21(25,26)27;1-17(2,3)16(31-10-8-29-9-11-31)15(27)13-4-6-14(7-5-13)30-12-18(28,19(21,22)23)20(24,25)26;1-17(2,3)16(30-10-4-5-11-30)15(27)13-6-8-14(9-7-13)29-12-18(28,19(21,22)23)20(24,25)26;20-18(21,22)17(27,19(23,24)25)11-28-15-5-6-16(14-4-2-1-3-13(14)15)29-9-7-12(26)8-10-29;18-16(19,20)15(25,17(21,22)23)11-26-13-6-4-12(5-7-13)14(24)10-27-8-2-1-3-9-27;17-15(18,19)14(24,16(20,21)22)10-26-12-3-1-11(2-4-12)13(23)9-27-7-5-25-6-8-27;17-15(18,19)14(24,16(20,21)22)10-25-12-5-3-11(4-6-12)13(23)9-26-7-1-2-8-26;1-4-26(5-2)13-8-6-12(7-9-13)24-10-14(15(17,18)19,16(20,21)22)25-11-23-3;1-21-9-23-12(13(15,16)17,14(18,19)20)8-22-10-4-6-11(7-5-10)24(2)3/h7-10,17,29H,4-6,11-13H2,1-3H3;4-7,16,28H,8-12H2,1-3H3;6-9,16,28H,4-5,10-12H2,1-3H3;1-6,27H,7-11H2;4-7,25H,1-3,8-11H2;1-4,24H,5-10H2;3-6,24H,1-2,7-10H2;6-9H,4-5,10-11H2,1-3H3;4-7H,8-9H2,1-3H3/q9*+1
InChIKeyAFWKCMHPWZZCCH-UHFFFAOYSA-N
MW3874.69 g/mol
LogP37.36
Rot. Bonds56

About diethyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]butan-1-one;3,3-dimethyl-2-(thian-1-ium-1-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]butan-1-one;3,3-dimethyl-2-(thiolan-1-ium-1-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]butan-1-one;dimethyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium;2-(1,4-oxathian-4-ium-4-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]ethanone;2-(thian-1-ium-1-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]ethanone;2-(thiolan-1-ium-1-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]ethanone;1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thian-1-ium-4-one

diethyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]butan-1-one;3,3-dimethyl-2-(thian-1-ium-1-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]butan-1-one;3,3-dimethyl-2-(thiolan-1-ium-1-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]butan-1-one;dimethyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium;2-(1,4-oxathian-4-ium-4-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]ethanone;2-(thian-1-ium-1-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]ethanone;2-(thiolan-1-ium-1-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]ethanone;1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thian-1-ium-4-one (PubChem CID 157102018) has the molecular formula C159H185F54O29S9+9 and a molecular weight of 3874.69 g/mol. Its IUPAC name is diethyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]butan-1-one;3,3-dimethyl-2-(thian-1-ium-1-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]butan-1-one;3,3-dimethyl-2-(thiolan-1-ium-1-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]butan-1-one;dimethyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium;2-(1,4-oxathian-4-ium-4-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]ethanone;2-(thian-1-ium-1-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]ethanone;2-(thiolan-1-ium-1-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]ethanone;1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thian-1-ium-4-one.

Molecular Properties

Compound Namediethyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]butan-1-one;3,3-dimethyl-2-(thian-1-ium-1-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]butan-1-one;3,3-dimethyl-2-(thiolan-1-ium-1-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]butan-1-one;dimethyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium;2-(1,4-oxathian-4-ium-4-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]ethanone;2-(thian-1-ium-1-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]ethanone;2-(thiolan-1-ium-1-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]ethanone;1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thian-1-ium-4-one
PubChem CID157102018
Molecular FormulaC159H185F54O29S9+9
Molecular Weight3874.69 g/mol
Exact Mass3871.96
IUPAC Namediethyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]butan-1-one;3,3-dimethyl-2-(thian-1-ium-1-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]butan-1-one;3,3-dimethyl-2-(thiolan-1-ium-1-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]butan-1-one;dimethyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium;2-(1,4-oxathian-4-ium-4-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]ethanone;2-(thian-1-ium-1-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]ethanone;2-(thiolan-1-ium-1-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]ethanone;1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thian-1-ium-4-one
SMILESCC(C)(C)C(C(=O)c1ccc(OCC(O)(C(F)(F)F)C(F)(F)F)cc1)[S+]1CCCC1.CC(C)(C)C(C(=O)c1ccc(OCC(O)(C(F)(F)F)C(F)(F)F)cc1)[S+]1CCCCC1.CC(C)(C)C(C(=O)c1ccc(OCC(O)(C(F)(F)F)C(F)(F)F)cc1)[S+]1CCOCC1.CC[S+](CC)c1ccc(OCC(OCOC)(C(F)(F)F)C(F)(F)F)cc1.COCOC(COc1ccc([S+](C)C)cc1)(C(F)(F)F)C(F)(F)F.O=C(C[S+]1CCCC1)c1ccc(OCC(O)(C(F)(F)F)C(F)(F)F)cc1.O=C(C[S+]1CCCCC1)c1ccc(OCC(O)(C(F)(F)F)C(F)(F)F)cc1.O=C(C[S+]1CCOCC1)c1ccc(OCC(O)(C(F)(F)F)C(F)(F)F)cc1.O=C1CC[S+](c2ccc(OCC(O)(C(F)(F)F)C(F)(F)F)c3ccccc23)CC1
InChIInChI=1S/C21H27F6O3S.C20H25F6O4S.C20H25F6O3S.C19H17F6O3S.C17H19F6O3S.C16H17F6O4S.C16H17F6O3S.C16H21F6O3S.C14H17F6O3S/c1-18(2,3)17(31-11-5-4-6-12-31)16(28)14-7-9-15(10-8-14)30-13-19(29,20(22,23)24)21(25,26)27;1-17(2,3)16(31-10-8-29-9-11-31)15(27)13-4-6-14(7-5-13)30-12-18(28,19(21,22)23)20(24,25)26;1-17(2,3)16(30-10-4-5-11-30)15(27)13-6-8-14(9-7-13)29-12-18(28,19(21,22)23)20(24,25)26;20-18(21,22)17(27,19(23,24)25)11-28-15-5-6-16(14-4-2-1-3-13(14)15)29-9-7-12(26)8-10-29;18-16(19,20)15(25,17(21,22)23)11-26-13-6-4-12(5-7-13)14(24)10-27-8-2-1-3-9-27;17-15(18,19)14(24,16(20,21)22)10-26-12-3-1-11(2-4-12)13(23)9-27-7-5-25-6-8-27;17-15(18,19)14(24,16(20,21)22)10-25-12-5-3-11(4-6-12)13(23)9-26-7-1-2-8-26;1-4-26(5-2)13-8-6-12(7-9-13)24-10-14(15(17,18)19,16(20,21)22)25-11-23-3;1-21-9-23-12(13(15,16)17,14(18,19)20)8-22-10-4-6-11(7-5-10)24(2)3/h7-10,17,29H,4-6,11-13H2,1-3H3;4-7,16,28H,8-12H2,1-3H3;6-9,16,28H,4-5,10-12H2,1-3H3;1-6,27H,7-11H2;4-7,25H,1-3,8-11H2;1-4,24H,5-10H2;3-6,24H,1-2,7-10H2;6-9H,4-5,10-11H2,1-3H3;4-7H,8-9H2,1-3H3/q9*+1
InChIKeyAFWKCMHPWZZCCH-UHFFFAOYSA-N
XLogP37.36
TPSA399.55 Ų
H-Bond Donors7
H-Bond Acceptors29
Rotatable Bonds56
Heavy Atoms251
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003874.69
LogP ≤ 537.36
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze diethyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]butan-1-one;3,3-dimethyl-2-(thian-1-ium-1-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]butan-1-one;3,3-dimethyl-2-(thiolan-1-ium-1-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]butan-1-one;dimethyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium;2-(1,4-oxathian-4-ium-4-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]ethanone;2-(thian-1-ium-1-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]ethanone;2-(thiolan-1-ium-1-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]ethanone;1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thian-1-ium-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of diethyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]butan-1-one;3,3-dimethyl-2-(thian-1-ium-1-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]butan-1-one;3,3-dimethyl-2-(thiolan-1-ium-1-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]butan-1-one;dimethyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium;2-(1,4-oxathian-4-ium-4-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]ethanone;2-(thian-1-ium-1-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]ethanone;2-(thiolan-1-ium-1-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]ethanone;1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thian-1-ium-4-one?
The IUPAC name of diethyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]butan-1-one;3,3-dimethyl-2-(thian-1-ium-1-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]butan-1-one;3,3-dimethyl-2-(thiolan-1-ium-1-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]butan-1-one;dimethyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium;2-(1,4-oxathian-4-ium-4-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]ethanone;2-(thian-1-ium-1-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]ethanone;2-(thiolan-1-ium-1-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]ethanone;1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thian-1-ium-4-one (CID 157102018) is diethyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]butan-1-one;3,3-dimethyl-2-(thian-1-ium-1-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]butan-1-one;3,3-dimethyl-2-(thiolan-1-ium-1-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]butan-1-one;dimethyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium;2-(1,4-oxathian-4-ium-4-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]ethanone;2-(thian-1-ium-1-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]ethanone;2-(thiolan-1-ium-1-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]ethanone;1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thian-1-ium-4-one.
What is the SMILES notation for diethyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]butan-1-one;3,3-dimethyl-2-(thian-1-ium-1-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]butan-1-one;3,3-dimethyl-2-(thiolan-1-ium-1-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]butan-1-one;dimethyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium;2-(1,4-oxathian-4-ium-4-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]ethanone;2-(thian-1-ium-1-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]ethanone;2-(thiolan-1-ium-1-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]ethanone;1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thian-1-ium-4-one?
The canonical SMILES for diethyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]butan-1-one;3,3-dimethyl-2-(thian-1-ium-1-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]butan-1-one;3,3-dimethyl-2-(thiolan-1-ium-1-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]butan-1-one;dimethyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium;2-(1,4-oxathian-4-ium-4-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]ethanone;2-(thian-1-ium-1-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]ethanone;2-(thiolan-1-ium-1-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]ethanone;1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thian-1-ium-4-one is CC(C)(C)C(C(=O)c1ccc(OCC(O)(C(F)(F)F)C(F)(F)F)cc1)[S+]1CCCC1.CC(C)(C)C(C(=O)c1ccc(OCC(O)(C(F)(F)F)C(F)(F)F)cc1)[S+]1CCCCC1.CC(C)(C)C(C(=O)c1ccc(OCC(O)(C(F)(F)F)C(F)(F)F)cc1)[S+]1CCOCC1.CC[S+](CC)c1ccc(OCC(OCOC)(C(F)(F)F)C(F)(F)F)cc1.COCOC(COc1ccc([S+](C)C)cc1)(C(F)(F)F)C(F)(F)F.O=C(C[S+]1CCCC1)c1ccc(OCC(O)(C(F)(F)F)C(F)(F)F)cc1.O=C(C[S+]1CCCCC1)c1ccc(OCC(O)(C(F)(F)F)C(F)(F)F)cc1.O=C(C[S+]1CCOCC1)c1ccc(OCC(O)(C(F)(F)F)C(F)(F)F)cc1.O=C1CC[S+](c2ccc(OCC(O)(C(F)(F)F)C(F)(F)F)c3ccccc23)CC1.
What is the InChIKey of diethyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]butan-1-one;3,3-dimethyl-2-(thian-1-ium-1-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]butan-1-one;3,3-dimethyl-2-(thiolan-1-ium-1-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]butan-1-one;dimethyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium;2-(1,4-oxathian-4-ium-4-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]ethanone;2-(thian-1-ium-1-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]ethanone;2-(thiolan-1-ium-1-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]ethanone;1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thian-1-ium-4-one?
The InChIKey is AFWKCMHPWZZCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F6O3S.C20H25F6O4S.C20H25F6O3S.C19H17F6O3S.C17H19F6O3S.C16H17F6O4S.C16H17F6O3S.C16H21F6O3S.C14H17F6O3S/c1-18(2,3)17(31-11-5-4-6-12-31)16(28)14-7-9-15(10-8-14)30-13-19(29,20(22,23)24)21(25,26)27;1-17(2,3)16(31-10-8-29-9-11-31)15(27)13-4-6-14(7-5-13)30-12-18(28,19(21,22)23)20(24,25)26;1-17(2,3)16(30-10-4-5-11-30)15(27)13-6-8-14(9-7-13)29-12-18(28,19(21,22)23)20(24,25)26;20-18(21,22)17(27,19(23,24)25)11-28-15-5-6-16(14-4-2-1-3-13(14)15)29-9-7-12(26)8-10-29;18-16(19,20)15(25,17(21,22)23)11-26-13-6-4-12(5-7-13)14(24)10-27-8-2-1-3-9-27;17-15(18,19)14(24,16(20,21)22)10-26-12-3-1-11(2-4-12)13(23)9-27-7-5-25-6-8-27;17-15(18,19)14(24,16(20,21)22)10-25-12-5-3-11(4-6-12)13(23)9-26-7-1-2-8-26;1-4-26(5-2)13-8-6-12(7-9-13)24-10-14(15(17,18)19,16(20,21)22)25-11-23-3;1-21-9-23-12(13(15,16)17,14(18,19)20)8-22-10-4-6-11(7-5-10)24(2)3/h7-10,17,29H,4-6,11-13H2,1-3H3;4-7,16,28H,8-12H2,1-3H3;6-9,16,28H,4-5,10-12H2,1-3H3;1-6,27H,7-11H2;4-7,25H,1-3,8-11H2;1-4,24H,5-10H2;3-6,24H,1-2,7-10H2;6-9H,4-5,10-11H2,1-3H3;4-7H,8-9H2,1-3H3/q9*+1.
What are the key properties of diethyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]butan-1-one;3,3-dimethyl-2-(thian-1-ium-1-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]butan-1-one;3,3-dimethyl-2-(thiolan-1-ium-1-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]butan-1-one;dimethyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium;2-(1,4-oxathian-4-ium-4-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]ethanone;2-(thian-1-ium-1-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]ethanone;2-(thiolan-1-ium-1-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]ethanone;1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thian-1-ium-4-one?
diethyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]butan-1-one;3,3-dimethyl-2-(thian-1-ium-1-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]butan-1-one;3,3-dimethyl-2-(thiolan-1-ium-1-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]butan-1-one;dimethyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium;2-(1,4-oxathian-4-ium-4-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]ethanone;2-(thian-1-ium-1-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]ethanone;2-(thiolan-1-ium-1-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]ethanone;1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thian-1-ium-4-one has a molecular weight of 3874.69 g/mol, XLogP of 37.36, 56 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]butan-1-one;3,3-dimethyl-2-(thian-1-ium-1-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]butan-1-one;3,3-dimethyl-2-(thiolan-1-ium-1-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]butan-1-one;dimethyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium;2-(1,4-oxathian-4-ium-4-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]ethanone;2-(thian-1-ium-1-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]ethanone;2-(thiolan-1-ium-1-yl)-1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]ethanone;1-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thian-1-ium-4-one is sourced from PubChem (CID 157102018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).