[2-(1-adamantyl)-1-methoxyethyl] 2,2-dimethylbutanoate;bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-butan-2-ylphenol);[cyclohexyl(2-cyclohexylethoxy)methyl] 2,2-dimethylbutanoate;[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-difluoromethanesulfonate;tris(4-fluorophenyl)sulfanium

C111H151F5NO17S4+ — CID 159228452

IUPAC[2-(1-adamantyl)-1-methoxyethyl] 2,2-dimethylbutanoate;bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-butan-2-ylphenol);[cyclohexyl(2-cyclohexylethoxy)methyl] 2,2-dimethylbutanoate;[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-difluoromethanesulfonate;tris(4-fluorophenyl)sulfanium
SMILESCCC(C)(C)C(=O)OC(CC12CC3CC(CC(C3)C1)C2)OC.CCC(C)(C)C(=O)OC(OCCC1CCCCC1)C1CCCCC1.CCC(C)(C)C(=O)OC1CCN(S(=O)(=O)C(F)(F)S(=O)(=O)[O-])CC1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.COc1cccc([S+](c2cccc(C)c2)c2cccc(OC)c2)c1.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H38O3.C21H21O2S.C19H32O3.C18H12F3S.C12H21F2NO7S2.2C10H14O/c1-4-21(2,3)20(22)24-19(18-13-9-6-10-14-18)23-16-15-17-11-7-5-8-12-17;1-16-7-4-10-19(13-16)24(20-11-5-8-17(14-20)22-2)21-12-6-9-18(15-21)23-3;1-5-18(2,3)17(20)22-16(21-4)12-19-9-13-6-14(10-19)8-15(7-13)11-19;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;1-4-11(2,3)10(16)22-9-5-7-15(8-6-9)23(17,18)12(13,14)24(19,20)21;2*1-3-8(2)9-4-6-10(11)7-5-9/h17-19H,4-16H2,1-3H3;4-15H,1-3H3;13-16H,5-12H2,1-4H3;1-12H;9H,4-8H2,1-3H3,(H,19,20,21);2*4-8,11H,3H2,1-2H3/q;+1;;+1;;;/p-1
InChIKeyKSOXBFFDDYNNCZ-UHFFFAOYSA-M
MW1994.68 g/mol
LogP27.38
Rot. Bonds32

About [2-(1-adamantyl)-1-methoxyethyl] 2,2-dimethylbutanoate;bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-butan-2-ylphenol);[cyclohexyl(2-cyclohexylethoxy)methyl] 2,2-dimethylbutanoate;[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-difluoromethanesulfonate;tris(4-fluorophenyl)sulfanium

[2-(1-adamantyl)-1-methoxyethyl] 2,2-dimethylbutanoate;bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-butan-2-ylphenol);[cyclohexyl(2-cyclohexylethoxy)methyl] 2,2-dimethylbutanoate;[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-difluoromethanesulfonate;tris(4-fluorophenyl)sulfanium (PubChem CID 159228452) has the molecular formula C111H151F5NO17S4+ and a molecular weight of 1994.68 g/mol. Its IUPAC name is [2-(1-adamantyl)-1-methoxyethyl] 2,2-dimethylbutanoate;bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-butan-2-ylphenol);[cyclohexyl(2-cyclohexylethoxy)methyl] 2,2-dimethylbutanoate;[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-difluoromethanesulfonate;tris(4-fluorophenyl)sulfanium.

Molecular Properties

Compound Name[2-(1-adamantyl)-1-methoxyethyl] 2,2-dimethylbutanoate;bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-butan-2-ylphenol);[cyclohexyl(2-cyclohexylethoxy)methyl] 2,2-dimethylbutanoate;[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-difluoromethanesulfonate;tris(4-fluorophenyl)sulfanium
PubChem CID159228452
Molecular FormulaC111H151F5NO17S4+
Molecular Weight1994.68 g/mol
Exact Mass1992.98
IUPAC Name[2-(1-adamantyl)-1-methoxyethyl] 2,2-dimethylbutanoate;bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-butan-2-ylphenol);[cyclohexyl(2-cyclohexylethoxy)methyl] 2,2-dimethylbutanoate;[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-difluoromethanesulfonate;tris(4-fluorophenyl)sulfanium
SMILESCCC(C)(C)C(=O)OC(CC12CC3CC(CC(C3)C1)C2)OC.CCC(C)(C)C(=O)OC(OCCC1CCCCC1)C1CCCCC1.CCC(C)(C)C(=O)OC1CCN(S(=O)(=O)C(F)(F)S(=O)(=O)[O-])CC1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.COc1cccc([S+](c2cccc(C)c2)c2cccc(OC)c2)c1.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H38O3.C21H21O2S.C19H32O3.C18H12F3S.C12H21F2NO7S2.2C10H14O/c1-4-21(2,3)20(22)24-19(18-13-9-6-10-14-18)23-16-15-17-11-7-5-8-12-17;1-16-7-4-10-19(13-16)24(20-11-5-8-17(14-20)22-2)21-12-6-9-18(15-21)23-3;1-5-18(2,3)17(20)22-16(21-4)12-19-9-13-6-14(10-19)8-15(7-13)11-19;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;1-4-11(2,3)10(16)22-9-5-7-15(8-6-9)23(17,18)12(13,14)24(19,20)21;2*1-3-8(2)9-4-6-10(11)7-5-9/h17-19H,4-16H2,1-3H3;4-15H,1-3H3;13-16H,5-12H2,1-4H3;1-12H;9H,4-8H2,1-3H3,(H,19,20,21);2*4-8,11H,3H2,1-2H3/q;+1;;+1;;;/p-1
InChIKeyKSOXBFFDDYNNCZ-UHFFFAOYSA-M
XLogP27.38
TPSA250.86 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds32
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001994.68
LogP ≤ 527.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantyl)-1-methoxyethyl] 2,2-dimethylbutanoate;bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-butan-2-ylphenol);[cyclohexyl(2-cyclohexylethoxy)methyl] 2,2-dimethylbutanoate;[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-difluoromethanesulfonate;tris(4-fluorophenyl)sulfanium?
The IUPAC name of [2-(1-adamantyl)-1-methoxyethyl] 2,2-dimethylbutanoate;bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-butan-2-ylphenol);[cyclohexyl(2-cyclohexylethoxy)methyl] 2,2-dimethylbutanoate;[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-difluoromethanesulfonate;tris(4-fluorophenyl)sulfanium (CID 159228452) is [2-(1-adamantyl)-1-methoxyethyl] 2,2-dimethylbutanoate;bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-butan-2-ylphenol);[cyclohexyl(2-cyclohexylethoxy)methyl] 2,2-dimethylbutanoate;[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-difluoromethanesulfonate;tris(4-fluorophenyl)sulfanium.
What is the SMILES notation for [2-(1-adamantyl)-1-methoxyethyl] 2,2-dimethylbutanoate;bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-butan-2-ylphenol);[cyclohexyl(2-cyclohexylethoxy)methyl] 2,2-dimethylbutanoate;[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-difluoromethanesulfonate;tris(4-fluorophenyl)sulfanium?
The canonical SMILES for [2-(1-adamantyl)-1-methoxyethyl] 2,2-dimethylbutanoate;bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-butan-2-ylphenol);[cyclohexyl(2-cyclohexylethoxy)methyl] 2,2-dimethylbutanoate;[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-difluoromethanesulfonate;tris(4-fluorophenyl)sulfanium is CCC(C)(C)C(=O)OC(CC12CC3CC(CC(C3)C1)C2)OC.CCC(C)(C)C(=O)OC(OCCC1CCCCC1)C1CCCCC1.CCC(C)(C)C(=O)OC1CCN(S(=O)(=O)C(F)(F)S(=O)(=O)[O-])CC1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.COc1cccc([S+](c2cccc(C)c2)c2cccc(OC)c2)c1.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.
What is the InChIKey of [2-(1-adamantyl)-1-methoxyethyl] 2,2-dimethylbutanoate;bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-butan-2-ylphenol);[cyclohexyl(2-cyclohexylethoxy)methyl] 2,2-dimethylbutanoate;[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-difluoromethanesulfonate;tris(4-fluorophenyl)sulfanium?
The InChIKey is KSOXBFFDDYNNCZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H38O3.C21H21O2S.C19H32O3.C18H12F3S.C12H21F2NO7S2.2C10H14O/c1-4-21(2,3)20(22)24-19(18-13-9-6-10-14-18)23-16-15-17-11-7-5-8-12-17;1-16-7-4-10-19(13-16)24(20-11-5-8-17(14-20)22-2)21-12-6-9-18(15-21)23-3;1-5-18(2,3)17(20)22-16(21-4)12-19-9-13-6-14(10-19)8-15(7-13)11-19;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;1-4-11(2,3)10(16)22-9-5-7-15(8-6-9)23(17,18)12(13,14)24(19,20)21;2*1-3-8(2)9-4-6-10(11)7-5-9/h17-19H,4-16H2,1-3H3;4-15H,1-3H3;13-16H,5-12H2,1-4H3;1-12H;9H,4-8H2,1-3H3,(H,19,20,21);2*4-8,11H,3H2,1-2H3/q;+1;;+1;;;/p-1.
What are the key properties of [2-(1-adamantyl)-1-methoxyethyl] 2,2-dimethylbutanoate;bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-butan-2-ylphenol);[cyclohexyl(2-cyclohexylethoxy)methyl] 2,2-dimethylbutanoate;[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-difluoromethanesulfonate;tris(4-fluorophenyl)sulfanium?
[2-(1-adamantyl)-1-methoxyethyl] 2,2-dimethylbutanoate;bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-butan-2-ylphenol);[cyclohexyl(2-cyclohexylethoxy)methyl] 2,2-dimethylbutanoate;[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-difluoromethanesulfonate;tris(4-fluorophenyl)sulfanium has a molecular weight of 1994.68 g/mol, XLogP of 27.38, 32 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantyl)-1-methoxyethyl] 2,2-dimethylbutanoate;bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-butan-2-ylphenol);[cyclohexyl(2-cyclohexylethoxy)methyl] 2,2-dimethylbutanoate;[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-difluoromethanesulfonate;tris(4-fluorophenyl)sulfanium is sourced from PubChem (CID 159228452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).