1-adamantylmethyl 2,2-difluoropropanoate;(4-cyclohexylphenyl)-diphenylsulfanium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;2,3,3-trifluorobutyl adamantane-1-carboxylate;triphenylsulfanium

C137H174F12O11S4+4 — CID 159364486

IUPAC1-adamantylmethyl 2,2-difluoropropanoate;(4-cyclohexylphenyl)-diphenylsulfanium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;2,3,3-trifluorobutyl adamantane-1-carboxylate;triphenylsulfanium
SMILESCC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)(F)C(F)COC(=O)C12CC3CC(CC(C3)C1)C2.CC(F)(F)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.CC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.Cc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.c1ccc([S+](c2ccccc2)c2ccc(C3CCCCC3)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H25S.C20H29OS.C18H15S.C17H25O2S.C15H19F5O2.C15H21F3O2.2C14H20F2O2/c1-4-10-20(11-5-1)21-16-18-24(19-17-21)25(22-12-6-2-7-13-22)23-14-8-3-9-15-23;1-20(2,22-14-6-7-15-22)19(21)18-12-10-17(11-13-18)16-8-4-3-5-9-16;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13-5-7-14(8-6-13)15(18)16(17(2,3)4)20-11-9-19-10-12-20;1-13(16,17)11(15(18,19)20)22-12(21)14-5-8-2-9(6-14)4-10(3-8)7-14;1-14(17,18)12(16)8-20-13(19)15-5-9-2-10(6-15)4-11(3-9)7-15;1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14;1-13(15,16)8-18-12(17)14-5-9-2-10(6-14)4-11(3-9)7-14/h2-3,6-9,12-20H,1,4-5,10-11H2;10-13,16H,3-9,14-15H2,1-2H3;1-15H;5-8,16H,9-12H2,1-4H3;8-11H,2-7H2,1H3;9-12H,2-8H2,1H3;2*9-11H,2-8H2,1H3/q4*+1;;;;
InChIKeyLIYLQIIBSKOLDZ-UHFFFAOYSA-N
MW2353.13 g/mol
LogP34.83
Rot. Bonds27

About 1-adamantylmethyl 2,2-difluoropropanoate;(4-cyclohexylphenyl)-diphenylsulfanium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;2,3,3-trifluorobutyl adamantane-1-carboxylate;triphenylsulfanium

1-adamantylmethyl 2,2-difluoropropanoate;(4-cyclohexylphenyl)-diphenylsulfanium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;2,3,3-trifluorobutyl adamantane-1-carboxylate;triphenylsulfanium (PubChem CID 159364486) has the molecular formula C137H174F12O11S4+4 and a molecular weight of 2353.13 g/mol. Its IUPAC name is 1-adamantylmethyl 2,2-difluoropropanoate;(4-cyclohexylphenyl)-diphenylsulfanium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;2,3,3-trifluorobutyl adamantane-1-carboxylate;triphenylsulfanium.

Molecular Properties

Compound Name1-adamantylmethyl 2,2-difluoropropanoate;(4-cyclohexylphenyl)-diphenylsulfanium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;2,3,3-trifluorobutyl adamantane-1-carboxylate;triphenylsulfanium
PubChem CID159364486
Molecular FormulaC137H174F12O11S4+4
Molecular Weight2353.13 g/mol
Exact Mass2351.17
IUPAC Name1-adamantylmethyl 2,2-difluoropropanoate;(4-cyclohexylphenyl)-diphenylsulfanium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;2,3,3-trifluorobutyl adamantane-1-carboxylate;triphenylsulfanium
SMILESCC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)(F)C(F)COC(=O)C12CC3CC(CC(C3)C1)C2.CC(F)(F)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.CC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.Cc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.c1ccc([S+](c2ccccc2)c2ccc(C3CCCCC3)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H25S.C20H29OS.C18H15S.C17H25O2S.C15H19F5O2.C15H21F3O2.2C14H20F2O2/c1-4-10-20(11-5-1)21-16-18-24(19-17-21)25(22-12-6-2-7-13-22)23-14-8-3-9-15-23;1-20(2,22-14-6-7-15-22)19(21)18-12-10-17(11-13-18)16-8-4-3-5-9-16;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13-5-7-14(8-6-13)15(18)16(17(2,3)4)20-11-9-19-10-12-20;1-13(16,17)11(15(18,19)20)22-12(21)14-5-8-2-9(6-14)4-10(3-8)7-14;1-14(17,18)12(16)8-20-13(19)15-5-9-2-10(6-15)4-11(3-9)7-15;1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14;1-13(15,16)8-18-12(17)14-5-9-2-10(6-14)4-11(3-9)7-14/h2-3,6-9,12-20H,1,4-5,10-11H2;10-13,16H,3-9,14-15H2,1-2H3;1-15H;5-8,16H,9-12H2,1-4H3;8-11H,2-7H2,1H3;9-12H,2-8H2,1H3;2*9-11H,2-8H2,1H3/q4*+1;;;;
InChIKeyLIYLQIIBSKOLDZ-UHFFFAOYSA-N
XLogP34.83
TPSA148.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds27
Heavy Atoms164
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002353.13
LogP ≤ 534.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-adamantylmethyl 2,2-difluoropropanoate;(4-cyclohexylphenyl)-diphenylsulfanium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;2,3,3-trifluorobutyl adamantane-1-carboxylate;triphenylsulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl 2,2-difluoropropanoate;(4-cyclohexylphenyl)-diphenylsulfanium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;2,3,3-trifluorobutyl adamantane-1-carboxylate;triphenylsulfanium?
The IUPAC name of 1-adamantylmethyl 2,2-difluoropropanoate;(4-cyclohexylphenyl)-diphenylsulfanium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;2,3,3-trifluorobutyl adamantane-1-carboxylate;triphenylsulfanium (CID 159364486) is 1-adamantylmethyl 2,2-difluoropropanoate;(4-cyclohexylphenyl)-diphenylsulfanium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;2,3,3-trifluorobutyl adamantane-1-carboxylate;triphenylsulfanium.
What is the SMILES notation for 1-adamantylmethyl 2,2-difluoropropanoate;(4-cyclohexylphenyl)-diphenylsulfanium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;2,3,3-trifluorobutyl adamantane-1-carboxylate;triphenylsulfanium?
The canonical SMILES for 1-adamantylmethyl 2,2-difluoropropanoate;(4-cyclohexylphenyl)-diphenylsulfanium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;2,3,3-trifluorobutyl adamantane-1-carboxylate;triphenylsulfanium is CC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)(F)C(F)COC(=O)C12CC3CC(CC(C3)C1)C2.CC(F)(F)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.CC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.Cc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.c1ccc([S+](c2ccccc2)c2ccc(C3CCCCC3)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-adamantylmethyl 2,2-difluoropropanoate;(4-cyclohexylphenyl)-diphenylsulfanium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;2,3,3-trifluorobutyl adamantane-1-carboxylate;triphenylsulfanium?
The InChIKey is LIYLQIIBSKOLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25S.C20H29OS.C18H15S.C17H25O2S.C15H19F5O2.C15H21F3O2.2C14H20F2O2/c1-4-10-20(11-5-1)21-16-18-24(19-17-21)25(22-12-6-2-7-13-22)23-14-8-3-9-15-23;1-20(2,22-14-6-7-15-22)19(21)18-12-10-17(11-13-18)16-8-4-3-5-9-16;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13-5-7-14(8-6-13)15(18)16(17(2,3)4)20-11-9-19-10-12-20;1-13(16,17)11(15(18,19)20)22-12(21)14-5-8-2-9(6-14)4-10(3-8)7-14;1-14(17,18)12(16)8-20-13(19)15-5-9-2-10(6-15)4-11(3-9)7-15;1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14;1-13(15,16)8-18-12(17)14-5-9-2-10(6-14)4-11(3-9)7-14/h2-3,6-9,12-20H,1,4-5,10-11H2;10-13,16H,3-9,14-15H2,1-2H3;1-15H;5-8,16H,9-12H2,1-4H3;8-11H,2-7H2,1H3;9-12H,2-8H2,1H3;2*9-11H,2-8H2,1H3/q4*+1;;;;.
What are the key properties of 1-adamantylmethyl 2,2-difluoropropanoate;(4-cyclohexylphenyl)-diphenylsulfanium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;2,3,3-trifluorobutyl adamantane-1-carboxylate;triphenylsulfanium?
1-adamantylmethyl 2,2-difluoropropanoate;(4-cyclohexylphenyl)-diphenylsulfanium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;2,3,3-trifluorobutyl adamantane-1-carboxylate;triphenylsulfanium has a molecular weight of 2353.13 g/mol, XLogP of 34.83, 27 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethyl 2,2-difluoropropanoate;(4-cyclohexylphenyl)-diphenylsulfanium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;2,3,3-trifluorobutyl adamantane-1-carboxylate;triphenylsulfanium is sourced from PubChem (CID 159364486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).