[4-(2-adamantyloxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;4-butan-2-ylbenzenesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;[3-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;[4-(2-oxooxolan-3-yl)oxycarbonylphenyl]-diphenylsulfanium

C103H118F4O20S6 — CID 159434351

About [4-(2-adamantyloxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;4-butan-2-ylbenzenesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;[3-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;[4-(2-oxooxolan-3-yl)oxycarbonylphenyl]-diphenylsulfanium

[4-(2-adamantyloxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;4-butan-2-ylbenzenesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;[3-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;[4-(2-oxooxolan-3-yl)oxycarbonylphenyl]-diphenylsulfanium (PubChem CID 159434351) has the molecular formula C103H118F4O20S6 and a molecular weight of 1944.45 g/mol. Its IUPAC name is [4-(2-adamantyloxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;4-butan-2-ylbenzenesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;[3-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;[4-(2-oxooxolan-3-yl)oxycarbonylphenyl]-diphenylsulfanium.

Molecular Properties

• Compound Name: [4-(2-adamantyloxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;4-butan-2-ylbenzenesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;[3-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;[4-(2-oxooxolan-3-yl)oxycarbonylphenyl]-diphenylsulfanium
• PubChem CID: 159434351
• Molecular Formula: C103H118F4O20S6
• Molecular Weight: 1944.45 g/mol
• Exact Mass: 1942.65
• IUPAC Name: [4-(2-adamantyloxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;4-butan-2-ylbenzenesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;[3-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;[4-(2-oxooxolan-3-yl)oxycarbonylphenyl]-diphenylsulfanium
• SMILES: CC(C)(C)Oc1cccc([S+](c2ccccc2)c2ccccc2)c1.CCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].CCC(C)c1ccc(S(=O)(=O)[O-])cc1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCOC1C2CC3CC(C2)CC1C3.O=C(OC1CCOC1=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C31H35O2S.C23H19O4S.C22H23OS.C10H14O3S.C9H16F2O5S.C8H14F2O5S/c1-21-13-29(34(27-9-5-3-6-10-27)28-11-7-4-8-12-28)14-22(2)30(21)32-20-33-31-25-16-23-15-24(18-25)19-26(31)17-23;24-22(27-21-15-16-26-23(21)25)17-11-13-20(14-12-17)28(18-7-3-1-4-8-18)19-9-5-2-6-10-19;1-22(2,3)23-18-11-10-16-21(17-18)24(19-12-6-4-7-13-19)20-14-8-5-9-15-20;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;1-5-8(3,4)7(12)16-6(2)9(10,11)17(13,14)15;1-4-7(2,3)6(11)15-5-8(9,10)16(12,13)14/h3-14,23-26,31H,15-20H2,1-2H3;1-14,21H,15-16H2;4-17H,1-3H3;4-8H,3H2,1-2H3,(H,11,12,13);6H,5H2,1-4H3,(H,13,14,15);4-5H2,1-3H3,(H,12,13,14)/q3*+1;;;/p-3
• InChIKey: LRJQMARFCRPYES-UHFFFAOYSA-K
• XLogP: 22.49
• TPSA: 304.49 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 29
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1944.45
LogP ≤ 5	22.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

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'}

Frequently Asked Questions

What is the IUPAC name of [4-(2-adamantyloxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;4-butan-2-ylbenzenesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;[3-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;[4-(2-oxooxolan-3-yl)oxycarbonylphenyl]-diphenylsulfanium?

The IUPAC name of [4-(2-adamantyloxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;4-butan-2-ylbenzenesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;[3-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;[4-(2-oxooxolan-3-yl)oxycarbonylphenyl]-diphenylsulfanium (CID 159434351) is [4-(2-adamantyloxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;4-butan-2-ylbenzenesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;[3-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;[4-(2-oxooxolan-3-yl)oxycarbonylphenyl]-diphenylsulfanium.

What is the SMILES notation for [4-(2-adamantyloxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;4-butan-2-ylbenzenesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;[3-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;[4-(2-oxooxolan-3-yl)oxycarbonylphenyl]-diphenylsulfanium?

The canonical SMILES for [4-(2-adamantyloxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;4-butan-2-ylbenzenesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;[3-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;[4-(2-oxooxolan-3-yl)oxycarbonylphenyl]-diphenylsulfanium is CC(C)(C)Oc1cccc([S+](c2ccccc2)c2ccccc2)c1.CCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].CCC(C)c1ccc(S(=O)(=O)[O-])cc1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCOC1C2CC3CC(C2)CC1C3.O=C(OC1CCOC1=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of [4-(2-adamantyloxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;4-butan-2-ylbenzenesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;[3-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;[4-(2-oxooxolan-3-yl)oxycarbonylphenyl]-diphenylsulfanium?

The InChIKey is LRJQMARFCRPYES-UHFFFAOYSA-K. The full InChI is InChI=1S/C31H35O2S.C23H19O4S.C22H23OS.C10H14O3S.C9H16F2O5S.C8H14F2O5S/c1-21-13-29(34(27-9-5-3-6-10-27)28-11-7-4-8-12-28)14-22(2)30(21)32-20-33-31-25-16-23-15-24(18-25)19-26(31)17-23;24-22(27-21-15-16-26-23(21)25)17-11-13-20(14-12-17)28(18-7-3-1-4-8-18)19-9-5-2-6-10-19;1-22(2,3)23-18-11-10-16-21(17-18)24(19-12-6-4-7-13-19)20-14-8-5-9-15-20;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;1-5-8(3,4)7(12)16-6(2)9(10,11)17(13,14)15;1-4-7(2,3)6(11)15-5-8(9,10)16(12,13)14/h3-14,23-26,31H,15-20H2,1-2H3;1-14,21H,15-16H2;4-17H,1-3H3;4-8H,3H2,1-2H3,(H,11,12,13);6H,5H2,1-4H3,(H,13,14,15);4-5H2,1-3H3,(H,12,13,14)/q3*+1;;;/p-3.

What are the key properties of [4-(2-adamantyloxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;4-butan-2-ylbenzenesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;[3-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;[4-(2-oxooxolan-3-yl)oxycarbonylphenyl]-diphenylsulfanium?

[4-(2-adamantyloxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;4-butan-2-ylbenzenesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;[3-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;[4-(2-oxooxolan-3-yl)oxycarbonylphenyl]-diphenylsulfanium has a molecular weight of 1944.45 g/mol, XLogP of 22.49, 29 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-adamantyloxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;4-butan-2-ylbenzenesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;[3-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;[4-(2-oxooxolan-3-yl)oxycarbonylphenyl]-diphenylsulfanium is sourced from PubChem (CID 159434351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).