1-adamantyl 3,3-difluorobutanoate;bis(4-tert-butylphenyl)iodanium;4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-1,4-thiazinane 1,1-dioxide;1,2,4,5-tetrafluoro-3-methyl-6-(4-methylsulfonylphenoxy)benzene;triphenylsulfanium;bis(tris(4-fluorophenyl)sulfanium)

C110H106F18INO9S6+4 — CID 167671141

About 1-adamantyl 3,3-difluorobutanoate;bis(4-tert-butylphenyl)iodanium;4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-1,4-thiazinane 1,1-dioxide;1,2,4,5-tetrafluoro-3-methyl-6-(4-methylsulfonylphenoxy)benzene;triphenylsulfanium;bis(tris(4-fluorophenyl)sulfanium)

1-adamantyl 3,3-difluorobutanoate;bis(4-tert-butylphenyl)iodanium;4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-1,4-thiazinane 1,1-dioxide;1,2,4,5-tetrafluoro-3-methyl-6-(4-methylsulfonylphenoxy)benzene;triphenylsulfanium;bis(tris(4-fluorophenyl)sulfanium) (PubChem CID 167671141) has the molecular formula C110H106F18INO9S6+4 and a molecular weight of 2247.33 g/mol. Its IUPAC name is 1-adamantyl 3,3-difluorobutanoate;bis(4-tert-butylphenyl)iodanium;4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-1,4-thiazinane 1,1-dioxide;1,2,4,5-tetrafluoro-3-methyl-6-(4-methylsulfonylphenoxy)benzene;triphenylsulfanium;bis(tris(4-fluorophenyl)sulfanium).

Molecular Properties

• Compound Name: 1-adamantyl 3,3-difluorobutanoate;bis(4-tert-butylphenyl)iodanium;4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-1,4-thiazinane 1,1-dioxide;1,2,4,5-tetrafluoro-3-methyl-6-(4-methylsulfonylphenoxy)benzene;triphenylsulfanium;bis(tris(4-fluorophenyl)sulfanium)
• PubChem CID: 167671141
• Molecular Formula: C110H106F18INO9S6+4
• Molecular Weight: 2247.33 g/mol
• Exact Mass: 2245.49
• IUPAC Name: 1-adamantyl 3,3-difluorobutanoate;bis(4-tert-butylphenyl)iodanium;4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-1,4-thiazinane 1,1-dioxide;1,2,4,5-tetrafluoro-3-methyl-6-(4-methylsulfonylphenoxy)benzene;triphenylsulfanium;bis(tris(4-fluorophenyl)sulfanium)
• SMILES: CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCS(=O)(=O)CC1.CC(F)(F)CC(=O)OC12CC3CC(CC(C3)C1)C2.Cc1c(F)c(F)c(Oc2ccc(S(C)(=O)=O)cc2)c(F)c1F.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C20H26I.2C18H12F3S.C18H15S.C14H10F4O3S.C14H20F2O2.C8H11F6NO4S2/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;2*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;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-10(15)12(17)14(13(18)11(7)16)21-8-3-5-9(6-4-8)22(2,19)20;1-13(15,16)8-12(17)18-14-5-9-2-10(6-14)4-11(3-9)7-14;1-6(9,10)7(11,12)8(13,14)21(18,19)15-2-4-20(16,17)5-3-15/h7-14H,1-6H3;2*1-12H;1-15H;3-6H,1-2H3;9-11H,2-8H2,1H3;2-5H2,1H3/q4*+1
• InChIKey: UCZIQPQLOUCMKY-UHFFFAOYSA-N
• XLogP: 25.81
• TPSA: 141.19 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2247.33
LogP ≤ 5	25.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl 3,3-difluorobutanoate;bis(4-tert-butylphenyl)iodanium;4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-1,4-thiazinane 1,1-dioxide;1,2,4,5-tetrafluoro-3-methyl-6-(4-methylsulfonylphenoxy)benzene;triphenylsulfanium;bis(tris(4-fluorophenyl)sulfanium)?

The IUPAC name of 1-adamantyl 3,3-difluorobutanoate;bis(4-tert-butylphenyl)iodanium;4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-1,4-thiazinane 1,1-dioxide;1,2,4,5-tetrafluoro-3-methyl-6-(4-methylsulfonylphenoxy)benzene;triphenylsulfanium;bis(tris(4-fluorophenyl)sulfanium) (CID 167671141) is 1-adamantyl 3,3-difluorobutanoate;bis(4-tert-butylphenyl)iodanium;4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-1,4-thiazinane 1,1-dioxide;1,2,4,5-tetrafluoro-3-methyl-6-(4-methylsulfonylphenoxy)benzene;triphenylsulfanium;bis(tris(4-fluorophenyl)sulfanium).

What is the SMILES notation for 1-adamantyl 3,3-difluorobutanoate;bis(4-tert-butylphenyl)iodanium;4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-1,4-thiazinane 1,1-dioxide;1,2,4,5-tetrafluoro-3-methyl-6-(4-methylsulfonylphenoxy)benzene;triphenylsulfanium;bis(tris(4-fluorophenyl)sulfanium)?

The canonical SMILES for 1-adamantyl 3,3-difluorobutanoate;bis(4-tert-butylphenyl)iodanium;4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-1,4-thiazinane 1,1-dioxide;1,2,4,5-tetrafluoro-3-methyl-6-(4-methylsulfonylphenoxy)benzene;triphenylsulfanium;bis(tris(4-fluorophenyl)sulfanium) is CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCS(=O)(=O)CC1.CC(F)(F)CC(=O)OC12CC3CC(CC(C3)C1)C2.Cc1c(F)c(F)c(Oc2ccc(S(C)(=O)=O)cc2)c(F)c1F.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 1-adamantyl 3,3-difluorobutanoate;bis(4-tert-butylphenyl)iodanium;4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-1,4-thiazinane 1,1-dioxide;1,2,4,5-tetrafluoro-3-methyl-6-(4-methylsulfonylphenoxy)benzene;triphenylsulfanium;bis(tris(4-fluorophenyl)sulfanium)?

The InChIKey is UCZIQPQLOUCMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26I.2C18H12F3S.C18H15S.C14H10F4O3S.C14H20F2O2.C8H11F6NO4S2/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;2*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;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-10(15)12(17)14(13(18)11(7)16)21-8-3-5-9(6-4-8)22(2,19)20;1-13(15,16)8-12(17)18-14-5-9-2-10(6-14)4-11(3-9)7-14;1-6(9,10)7(11,12)8(13,14)21(18,19)15-2-4-20(16,17)5-3-15/h7-14H,1-6H3;2*1-12H;1-15H;3-6H,1-2H3;9-11H,2-8H2,1H3;2-5H2,1H3/q4*+1;;;.

What are the key properties of 1-adamantyl 3,3-difluorobutanoate;bis(4-tert-butylphenyl)iodanium;4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-1,4-thiazinane 1,1-dioxide;1,2,4,5-tetrafluoro-3-methyl-6-(4-methylsulfonylphenoxy)benzene;triphenylsulfanium;bis(tris(4-fluorophenyl)sulfanium)?

1-adamantyl 3,3-difluorobutanoate;bis(4-tert-butylphenyl)iodanium;4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-1,4-thiazinane 1,1-dioxide;1,2,4,5-tetrafluoro-3-methyl-6-(4-methylsulfonylphenoxy)benzene;triphenylsulfanium;bis(tris(4-fluorophenyl)sulfanium) has a molecular weight of 2247.33 g/mol, XLogP of 25.81, 21 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-adamantyl 3,3-difluorobutanoate;bis(4-tert-butylphenyl)iodanium;4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-1,4-thiazinane 1,1-dioxide;1,2,4,5-tetrafluoro-3-methyl-6-(4-methylsulfonylphenoxy)benzene;triphenylsulfanium;bis(tris(4-fluorophenyl)sulfanium) is sourced from PubChem (CID 167671141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).