[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;difluoro-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylmethanesulfonate;tris(4-fluorophenyl)sulfanium

C110H151F5NO15S4+ — CID 158171334

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;difluoro-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylmethanesulfonate;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)C1CCN(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.C11H21F2NO5S2.2C10H14O/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;1-4-10(2,3)9-5-7-14(8-6-9)20(15,16)11(12,13)21(17,18)19;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,17,18,19);2*4-8,11H,3H2,1-2H3/q;+1;;+1;;;/p-1
InChIKeyFXMHFSZQBRFVIT-UHFFFAOYSA-M
MW1950.67 g/mol
LogP28.08
Rot. Bonds31

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;difluoro-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylmethanesulfonate;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;difluoro-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylmethanesulfonate;tris(4-fluorophenyl)sulfanium (PubChem CID 158171334) has the molecular formula C110H151F5NO15S4+ and a molecular weight of 1950.67 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;difluoro-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylmethanesulfonate;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;difluoro-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylmethanesulfonate;tris(4-fluorophenyl)sulfanium
PubChem CID158171334
Molecular FormulaC110H151F5NO15S4+
Molecular Weight1950.67 g/mol
Exact Mass1948.99
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;difluoro-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylmethanesulfonate;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)C1CCN(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.C11H21F2NO5S2.2C10H14O/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;1-4-10(2,3)9-5-7-14(8-6-9)20(15,16)11(12,13)21(17,18)19;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,17,18,19);2*4-8,11H,3H2,1-2H3/q;+1;;+1;;;/p-1
InChIKeyFXMHFSZQBRFVIT-UHFFFAOYSA-M
XLogP28.08
TPSA224.56 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds31
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001950.67
LogP ≤ 528.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [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;difluoro-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylmethanesulfonate;tris(4-fluorophenyl)sulfanium with MolForge

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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;difluoro-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylmethanesulfonate;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;difluoro-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylmethanesulfonate;tris(4-fluorophenyl)sulfanium (CID 158171334) 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;difluoro-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylmethanesulfonate;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;difluoro-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylmethanesulfonate;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;difluoro-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylmethanesulfonate;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)C1CCN(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;difluoro-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylmethanesulfonate;tris(4-fluorophenyl)sulfanium?
The InChIKey is FXMHFSZQBRFVIT-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H38O3.C21H21O2S.C19H32O3.C18H12F3S.C11H21F2NO5S2.2C10H14O/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;1-4-10(2,3)9-5-7-14(8-6-9)20(15,16)11(12,13)21(17,18)19;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,17,18,19);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;difluoro-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylmethanesulfonate;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;difluoro-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylmethanesulfonate;tris(4-fluorophenyl)sulfanium has a molecular weight of 1950.67 g/mol, XLogP of 28.08, 31 rotatable bonds, 2 hydrogen bond donors, and 15 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;difluoro-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylmethanesulfonate;tris(4-fluorophenyl)sulfanium is sourced from PubChem (CID 158171334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).