[3,5-difluoro-4-(1-methylcyclopentyl)oxyphenyl] 2-methylprop-2-enoate;[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl] 2-methylprop-2-enoate;2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;tris(4-fluorophenyl)sulfanium

C103H107F9O20S4 — CID 165075136

IUPAC[3,5-difluoro-4-(1-methylcyclopentyl)oxyphenyl] 2-methylprop-2-enoate;[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl] 2-methylprop-2-enoate;2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;tris(4-fluorophenyl)sulfanium
SMILESC=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.C=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OCCS(=O)(=O)[O-])(C3)C2.C=C(C)C(=O)Oc1cc(F)c(OC2(C)CCCC2)c(F)c1.C=C(C)C(=O)Oc1ccc(F)c(OC2(C)CCCC2)c1.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C18H23F3O7S.C18H12F3S.C18H13S.C17H24O7S.C16H18F2O3.C16H19FO3/c1-10(2)14(22)28-17-6-11-3-12(7-17)5-16(4-11,9-17)15(23)27-13(18(19,20)21)8-29(24,25)26;19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-11(2)14(18)24-17-8-12-5-13(9-17)7-16(6-12,10-17)15(19)23-3-4-25(20,21)22;1-10(2)15(19)20-11-8-12(17)14(13(18)9-11)21-16(3)6-4-5-7-16;1-11(2)15(18)19-12-6-7-13(17)14(10-12)20-16(3)8-4-5-9-16/h11-13H,1,3-9H2,2H3,(H,24,25,26);1-12H;1-13H;12-13H,1,3-10H2,2H3,(H,20,21,22);8-9H,1,4-7H2,2-3H3;6-7,10H,1,4-5,8-9H2,2-3H3/q;2*+1;;;/p-2
InChIKeyUEIDLJBFMONPPH-UHFFFAOYSA-L
MW1964.22 g/mol
LogP23.10
Rot. Bonds24

About [3,5-difluoro-4-(1-methylcyclopentyl)oxyphenyl] 2-methylprop-2-enoate;[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl] 2-methylprop-2-enoate;2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;tris(4-fluorophenyl)sulfanium

[3,5-difluoro-4-(1-methylcyclopentyl)oxyphenyl] 2-methylprop-2-enoate;[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl] 2-methylprop-2-enoate;2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;tris(4-fluorophenyl)sulfanium (PubChem CID 165075136) has the molecular formula C103H107F9O20S4 and a molecular weight of 1964.22 g/mol. Its IUPAC name is [3,5-difluoro-4-(1-methylcyclopentyl)oxyphenyl] 2-methylprop-2-enoate;[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl] 2-methylprop-2-enoate;2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;tris(4-fluorophenyl)sulfanium.

Molecular Properties

Compound Name[3,5-difluoro-4-(1-methylcyclopentyl)oxyphenyl] 2-methylprop-2-enoate;[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl] 2-methylprop-2-enoate;2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;tris(4-fluorophenyl)sulfanium
PubChem CID165075136
Molecular FormulaC103H107F9O20S4
Molecular Weight1964.22 g/mol
Exact Mass1962.61
IUPAC Name[3,5-difluoro-4-(1-methylcyclopentyl)oxyphenyl] 2-methylprop-2-enoate;[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl] 2-methylprop-2-enoate;2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;tris(4-fluorophenyl)sulfanium
SMILESC=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.C=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OCCS(=O)(=O)[O-])(C3)C2.C=C(C)C(=O)Oc1cc(F)c(OC2(C)CCCC2)c(F)c1.C=C(C)C(=O)Oc1ccc(F)c(OC2(C)CCCC2)c1.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C18H23F3O7S.C18H12F3S.C18H13S.C17H24O7S.C16H18F2O3.C16H19FO3/c1-10(2)14(22)28-17-6-11-3-12(7-17)5-16(4-11,9-17)15(23)27-13(18(19,20)21)8-29(24,25)26;19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-11(2)14(18)24-17-8-12-5-13(9-17)7-16(6-12,10-17)15(19)23-3-4-25(20,21)22;1-10(2)15(19)20-11-8-12(17)14(13(18)9-11)21-16(3)6-4-5-7-16;1-11(2)15(18)19-12-6-7-13(17)14(10-12)20-16(3)8-4-5-9-16/h11-13H,1,3-9H2,2H3,(H,24,25,26);1-12H;1-13H;12-13H,1,3-10H2,2H3,(H,20,21,22);8-9H,1,4-7H2,2-3H3;6-7,10H,1,4-5,8-9H2,2-3H3/q;2*+1;;;/p-2
InChIKeyUEIDLJBFMONPPH-UHFFFAOYSA-L
XLogP23.10
TPSA290.66 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds24
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001964.22
LogP ≤ 523.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [3,5-difluoro-4-(1-methylcyclopentyl)oxyphenyl] 2-methylprop-2-enoate;[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl] 2-methylprop-2-enoate;2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;tris(4-fluorophenyl)sulfanium with MolForge

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Related Compounds

4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;[3-fluoro-4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 165038647
3-butan-2-ylphenol;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;bis((1-methylcyclopentyl) 2,2-dimethylbutanoate);5-phenyldibenzothiophen-5-ium
CID 165043415
2-(azetidin-3-yl)propan-2-yl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;methane;3-(2-methylbutan-2-yl)phenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 157167705
4-butan-2-yl-2-fluoro-1-(1-methylcyclopentyl)oxybenzene;3-butan-2-ylphenol;N-(2,2-dimethylbutanoyl)-2-hydroxy-5-iodobenzamide;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium
CID 158066615
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;1-butan-2-yl-4-(1-methylcyclopentyl)oxybenzene;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(1-methyl-2,5-dioxopyrrolidin-3-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 158445162
4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;[5-(2,2-dimethylbutanoyloxy)-2,5-dimethylhex-3-yn-2-yl] 2,2-dimethylbutanoate;2-(4-fluorophenyl)propan-2-yl 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 165028169
3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-piperidin-1-ium-4-ylpropan-2-yl 2,2-dimethylbutanoate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate
CID 161413299
2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxy-3,5-dimethylphenyl) 2,2-dimethylbutanoate;2-methylbutan-2-yl 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 159695037
2-(azetidin-1-ium-3-yl)propan-2-yl 2,2-dimethylbutanoate;3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate
CID 159014479
3-butan-2-ylphenol;[3-(dimethylazaniumyl)-2-(2,2-dimethylbutanoyloxy)propyl]-dimethylazanium;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;bis(2,3,6-triiodobenzoate)
CID 159282417
2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 159808114
2-butan-2-yl-4,6-diiodophenol;4-butan-2-ylphenol;bis(2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate);(4-hydroxy-3-iodophenyl) 2,2-dimethylbutanoate;(4-iodo-5-methyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;bis(5-phenyldibenzothiophen-5-ium)
CID 161143094

Frequently Asked Questions

What is the IUPAC name of [3,5-difluoro-4-(1-methylcyclopentyl)oxyphenyl] 2-methylprop-2-enoate;[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl] 2-methylprop-2-enoate;2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;tris(4-fluorophenyl)sulfanium?
The IUPAC name of [3,5-difluoro-4-(1-methylcyclopentyl)oxyphenyl] 2-methylprop-2-enoate;[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl] 2-methylprop-2-enoate;2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;tris(4-fluorophenyl)sulfanium (CID 165075136) is [3,5-difluoro-4-(1-methylcyclopentyl)oxyphenyl] 2-methylprop-2-enoate;[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl] 2-methylprop-2-enoate;2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;tris(4-fluorophenyl)sulfanium.
What is the SMILES notation for [3,5-difluoro-4-(1-methylcyclopentyl)oxyphenyl] 2-methylprop-2-enoate;[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl] 2-methylprop-2-enoate;2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;tris(4-fluorophenyl)sulfanium?
The canonical SMILES for [3,5-difluoro-4-(1-methylcyclopentyl)oxyphenyl] 2-methylprop-2-enoate;[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl] 2-methylprop-2-enoate;2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;tris(4-fluorophenyl)sulfanium is C=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.C=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OCCS(=O)(=O)[O-])(C3)C2.C=C(C)C(=O)Oc1cc(F)c(OC2(C)CCCC2)c(F)c1.C=C(C)C(=O)Oc1ccc(F)c(OC2(C)CCCC2)c1.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of [3,5-difluoro-4-(1-methylcyclopentyl)oxyphenyl] 2-methylprop-2-enoate;[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl] 2-methylprop-2-enoate;2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;tris(4-fluorophenyl)sulfanium?
The InChIKey is UEIDLJBFMONPPH-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H23F3O7S.C18H12F3S.C18H13S.C17H24O7S.C16H18F2O3.C16H19FO3/c1-10(2)14(22)28-17-6-11-3-12(7-17)5-16(4-11,9-17)15(23)27-13(18(19,20)21)8-29(24,25)26;19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-11(2)14(18)24-17-8-12-5-13(9-17)7-16(6-12,10-17)15(19)23-3-4-25(20,21)22;1-10(2)15(19)20-11-8-12(17)14(13(18)9-11)21-16(3)6-4-5-7-16;1-11(2)15(18)19-12-6-7-13(17)14(10-12)20-16(3)8-4-5-9-16/h11-13H,1,3-9H2,2H3,(H,24,25,26);1-12H;1-13H;12-13H,1,3-10H2,2H3,(H,20,21,22);8-9H,1,4-7H2,2-3H3;6-7,10H,1,4-5,8-9H2,2-3H3/q;2*+1;;;/p-2.
What are the key properties of [3,5-difluoro-4-(1-methylcyclopentyl)oxyphenyl] 2-methylprop-2-enoate;[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl] 2-methylprop-2-enoate;2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;tris(4-fluorophenyl)sulfanium?
[3,5-difluoro-4-(1-methylcyclopentyl)oxyphenyl] 2-methylprop-2-enoate;[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl] 2-methylprop-2-enoate;2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;tris(4-fluorophenyl)sulfanium has a molecular weight of 1964.22 g/mol, XLogP of 23.10, 24 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-difluoro-4-(1-methylcyclopentyl)oxyphenyl] 2-methylprop-2-enoate;[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl] 2-methylprop-2-enoate;2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;tris(4-fluorophenyl)sulfanium is sourced from PubChem (CID 165075136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).