1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;bis(1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate);1,1-difluoro-2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;tris(triphenylsulfanium)

C112H103F13O29S9 — CID 159053394

About 1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;bis(1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate);1,1-difluoro-2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;tris(triphenylsulfanium)

1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;bis(1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate);1,1-difluoro-2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;tris(triphenylsulfanium) (PubChem CID 159053394) has the molecular formula C112H103F13O29S9 and a molecular weight of 2448.60 g/mol. Its IUPAC name is 1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;bis(1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate);1,1-difluoro-2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;tris(triphenylsulfanium).

Molecular Properties

• Compound Name: 1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;bis(1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate);1,1-difluoro-2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;tris(triphenylsulfanium)
• PubChem CID: 159053394
• Molecular Formula: C112H103F13O29S9
• Molecular Weight: 2448.60 g/mol
• Exact Mass: 2446.39
• IUPAC Name: 1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;bis(1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate);1,1-difluoro-2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;tris(triphenylsulfanium)
• SMILES: CC(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.O=C(OC1C2CC3C1OS(=O)(=O)C3C2)C(F)(F)S(=O)(=O)[O-].O=C(OCCOc1c(F)c(F)c(F)c(F)c1F)C(F)(F)S(=O)(=O)[O-].O=C1OC2C3CC(CC13)C2OC(=O)C(F)(F)S(=O)(=O)[O-].O=C1OC2C3CC(CC13)C2OC(=O)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C19H27OS.3C18H15S.C10H5F7O6S.2C10H10F2O7S.C9H10F2O8S2/c1-15(21-13-5-6-14-21)19(20)18-11-9-17(10-12-18)16-7-3-2-4-8-16;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;11-3-4(12)6(14)8(7(15)5(3)13)22-1-2-23-9(18)10(16,17)24(19,20)21;2*11-10(12,20(15,16)17)9(14)19-6-3-1-4-5(2-3)8(13)18-7(4)6;10-9(11,21(15,16)17)8(12)18-6-3-1-4-5(2-3)20(13,14)19-7(4)6/h9-12,15-16H,2-8,13-14H2,1H3;3*1-15H;1-2H2,(H,19,20,21);2*3-7H,1-2H2,(H,15,16,17);3-7H,1-2H2,(H,15,16,17)/q4*+1;;;;/p-4
• InChIKey: JXODUIUWJBGTGO-UHFFFAOYSA-J
• XLogP: 18.91
• TPSA: 456.27 Ų
• H-Bond Acceptors: 29
• Rotatable Bonds: 28
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2448.60
LogP ≤ 5	18.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;bis(1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate);1,1-difluoro-2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;tris(triphenylsulfanium)?

The IUPAC name of 1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;bis(1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate);1,1-difluoro-2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;tris(triphenylsulfanium) (CID 159053394) is 1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;bis(1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate);1,1-difluoro-2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;tris(triphenylsulfanium).

What is the SMILES notation for 1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;bis(1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate);1,1-difluoro-2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;tris(triphenylsulfanium)?

The canonical SMILES for 1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;bis(1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate);1,1-difluoro-2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;tris(triphenylsulfanium) is CC(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.O=C(OC1C2CC3C1OS(=O)(=O)C3C2)C(F)(F)S(=O)(=O)[O-].O=C(OCCOc1c(F)c(F)c(F)c(F)c1F)C(F)(F)S(=O)(=O)[O-].O=C1OC2C3CC(CC13)C2OC(=O)C(F)(F)S(=O)(=O)[O-].O=C1OC2C3CC(CC13)C2OC(=O)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;bis(1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate);1,1-difluoro-2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;tris(triphenylsulfanium)?

The InChIKey is JXODUIUWJBGTGO-UHFFFAOYSA-J. The full InChI is InChI=1S/C19H27OS.3C18H15S.C10H5F7O6S.2C10H10F2O7S.C9H10F2O8S2/c1-15(21-13-5-6-14-21)19(20)18-11-9-17(10-12-18)16-7-3-2-4-8-16;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;11-3-4(12)6(14)8(7(15)5(3)13)22-1-2-23-9(18)10(16,17)24(19,20)21;2*11-10(12,20(15,16)17)9(14)19-6-3-1-4-5(2-3)8(13)18-7(4)6;10-9(11,21(15,16)17)8(12)18-6-3-1-4-5(2-3)20(13,14)19-7(4)6/h9-12,15-16H,2-8,13-14H2,1H3;3*1-15H;1-2H2,(H,19,20,21);2*3-7H,1-2H2,(H,15,16,17);3-7H,1-2H2,(H,15,16,17)/q4*+1;;;;/p-4.

What are the key properties of 1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;bis(1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate);1,1-difluoro-2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;tris(triphenylsulfanium)?

1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;bis(1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate);1,1-difluoro-2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;tris(triphenylsulfanium) has a molecular weight of 2448.60 g/mol, XLogP of 18.91, 28 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;bis(1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate);1,1-difluoro-2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;tris(triphenylsulfanium) is sourced from PubChem (CID 159053394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).