bis(dimethyl(3-oxobutan-2-yl)sulfanium);(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoropropanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoropropanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)methyl 2,2-difluoropropanoate;bis([2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-difluoropropanoate);ethane;tris(triphenylsulfanium)

C140H193F10O32S10+5 — CID 158136500

About bis(dimethyl(3-oxobutan-2-yl)sulfanium);(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoropropanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoropropanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)methyl 2,2-difluoropropanoate;bis([2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-difluoropropanoate);ethane;tris(triphenylsulfanium)

bis(dimethyl(3-oxobutan-2-yl)sulfanium);(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoropropanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoropropanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)methyl 2,2-difluoropropanoate;bis([2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-difluoropropanoate);ethane;tris(triphenylsulfanium) (PubChem CID 158136500) has the molecular formula C140H193F10O32S10+5 and a molecular weight of 2898.70 g/mol. Its IUPAC name is bis(dimethyl(3-oxobutan-2-yl)sulfanium);(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoropropanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoropropanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)methyl 2,2-difluoropropanoate;bis([2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-difluoropropanoate);ethane;tris(triphenylsulfanium).

Molecular Properties

• Compound Name: bis(dimethyl(3-oxobutan-2-yl)sulfanium);(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoropropanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoropropanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)methyl 2,2-difluoropropanoate;bis([2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-difluoropropanoate);ethane;tris(triphenylsulfanium)
• PubChem CID: 158136500
• Molecular Formula: C140H193F10O32S10+5
• Molecular Weight: 2898.70 g/mol
• Exact Mass: 2896.05
• IUPAC Name: bis(dimethyl(3-oxobutan-2-yl)sulfanium);(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoropropanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoropropanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)methyl 2,2-difluoropropanoate;bis([2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-difluoropropanoate);ethane;tris(triphenylsulfanium)
• SMILES: CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(=O)C(C)[S+](C)C.CC(=O)C(C)[S+](C)C.CC(F)(F)C(=O)OCC(=O)OC1C2CC3C1OS(=O)(=O)C3C2.CC(F)(F)C(=O)OCC(=O)OC1C2CC3C1OS(=O)(=O)C3C2.CC(F)(F)C(=O)OCC1C2CC3C(O2)C1OS3(=O)=O.CC(F)(F)C(=O)OCC1C2CC3C1OS(=O)(=O)C3C2.CC(F)(F)C(=O)OCC1C2CC3OS(=O)(=O)C1C3C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/3C18H15S.2C12H14F2O7S.2C11H14F2O5S.C10H12F2O6S.2C6H13OS.9C2H6/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-12(13,14)11(16)19-4-8(15)20-9-5-2-6-7(3-5)22(17,18)21-10(6)9;1-11(12,13)10(14)17-4-7-5-2-6-8(3-5)19(15,16)18-9(6)7;1-11(12,13)10(14)17-4-7-5-2-6-8(3-5)18-19(15,16)9(6)7;1-10(11,12)9(13)16-3-4-5-2-6-8(17-5)7(4)18-19(6,14)15;2*1-5(7)6(2)8(3)4;9*1-2/h3*1-15H;2*5-7,9-10H,2-4H2,1H3;2*5-9H,2-4H2,1H3;4-8H,2-3H2,1H3;2*6H,1-4H3;9*1-2H3/q3*+1;;;;;;2*+1
• InChIKey: FTKIFWYAMBIYRZ-UHFFFAOYSA-N
• XLogP: 27.68
• TPSA: 444.32 Ų
• H-Bond Acceptors: 32
• Rotatable Bonds: 30
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2898.70
LogP ≤ 5	27.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	32

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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(dimethyl(3-oxobutan-2-yl)sulfanium);(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoropropanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoropropanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)methyl 2,2-difluoropropanoate;bis([2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-difluoropropanoate);ethane;tris(triphenylsulfanium)?

The IUPAC name of bis(dimethyl(3-oxobutan-2-yl)sulfanium);(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoropropanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoropropanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)methyl 2,2-difluoropropanoate;bis([2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-difluoropropanoate);ethane;tris(triphenylsulfanium) (CID 158136500) is bis(dimethyl(3-oxobutan-2-yl)sulfanium);(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoropropanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoropropanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)methyl 2,2-difluoropropanoate;bis([2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-difluoropropanoate);ethane;tris(triphenylsulfanium).

What is the SMILES notation for bis(dimethyl(3-oxobutan-2-yl)sulfanium);(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoropropanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoropropanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)methyl 2,2-difluoropropanoate;bis([2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-difluoropropanoate);ethane;tris(triphenylsulfanium)?

The canonical SMILES for bis(dimethyl(3-oxobutan-2-yl)sulfanium);(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoropropanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoropropanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)methyl 2,2-difluoropropanoate;bis([2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-difluoropropanoate);ethane;tris(triphenylsulfanium) is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(=O)C(C)[S+](C)C.CC(=O)C(C)[S+](C)C.CC(F)(F)C(=O)OCC(=O)OC1C2CC3C1OS(=O)(=O)C3C2.CC(F)(F)C(=O)OCC(=O)OC1C2CC3C1OS(=O)(=O)C3C2.CC(F)(F)C(=O)OCC1C2CC3C(O2)C1OS3(=O)=O.CC(F)(F)C(=O)OCC1C2CC3C1OS(=O)(=O)C3C2.CC(F)(F)C(=O)OCC1C2CC3OS(=O)(=O)C1C3C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of bis(dimethyl(3-oxobutan-2-yl)sulfanium);(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoropropanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoropropanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)methyl 2,2-difluoropropanoate;bis([2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-difluoropropanoate);ethane;tris(triphenylsulfanium)?

The InChIKey is FTKIFWYAMBIYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C18H15S.2C12H14F2O7S.2C11H14F2O5S.C10H12F2O6S.2C6H13OS.9C2H6/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-12(13,14)11(16)19-4-8(15)20-9-5-2-6-7(3-5)22(17,18)21-10(6)9;1-11(12,13)10(14)17-4-7-5-2-6-8(3-5)19(15,16)18-9(6)7;1-11(12,13)10(14)17-4-7-5-2-6-8(3-5)18-19(15,16)9(6)7;1-10(11,12)9(13)16-3-4-5-2-6-8(17-5)7(4)18-19(6,14)15;2*1-5(7)6(2)8(3)4;9*1-2/h3*1-15H;2*5-7,9-10H,2-4H2,1H3;2*5-9H,2-4H2,1H3;4-8H,2-3H2,1H3;2*6H,1-4H3;9*1-2H3/q3*+1;;;;;;2*+1;;;;;;;;;.

What are the key properties of bis(dimethyl(3-oxobutan-2-yl)sulfanium);(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoropropanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoropropanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)methyl 2,2-difluoropropanoate;bis([2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-difluoropropanoate);ethane;tris(triphenylsulfanium)?

bis(dimethyl(3-oxobutan-2-yl)sulfanium);(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoropropanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoropropanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)methyl 2,2-difluoropropanoate;bis([2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-difluoropropanoate);ethane;tris(triphenylsulfanium) has a molecular weight of 2898.70 g/mol, XLogP of 27.68, 30 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for bis(dimethyl(3-oxobutan-2-yl)sulfanium);(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoropropanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoropropanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)methyl 2,2-difluoropropanoate;bis([2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-difluoropropanoate);ethane;tris(triphenylsulfanium) is sourced from PubChem (CID 158136500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).