tris(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);1-adamantylmethylsulfamoyl(difluoro)methanesulfonate;bis(1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;triphenylsulfanium

C126H171F8NO29S9 — CID 157176441

About tris(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);1-adamantylmethylsulfamoyl(difluoro)methanesulfonate;bis(1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;triphenylsulfanium

tris(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);1-adamantylmethylsulfamoyl(difluoro)methanesulfonate;bis(1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;triphenylsulfanium (PubChem CID 157176441) has the molecular formula C126H171F8NO29S9 and a molecular weight of 2604.32 g/mol. Its IUPAC name is tris(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);1-adamantylmethylsulfamoyl(difluoro)methanesulfonate;bis(1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;triphenylsulfanium.

Molecular Properties

• Compound Name: tris(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);1-adamantylmethylsulfamoyl(difluoro)methanesulfonate;bis(1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;triphenylsulfanium
• PubChem CID: 157176441
• Molecular Formula: C126H171F8NO29S9
• Molecular Weight: 2604.32 g/mol
• Exact Mass: 2601.93
• IUPAC Name: tris(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);1-adamantylmethylsulfamoyl(difluoro)methanesulfonate;bis(1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;triphenylsulfanium
• SMILES: CCCCOc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.CCCCOc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.COc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=S(=O)([O-])C(F)(F)S(=O)(=O)NCC12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/2C20H31O3S.C18H15S.C17H25O3S.3C13H18F2O5S.C12H19F2NO5S2/c2*1-5-6-11-23-17-9-7-16(8-10-17)18(21)19(20(2,3)4)24-14-12-22-13-15-24;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-17(2,3)16(21-11-9-20-10-12-21)15(18)13-5-7-14(19-4)8-6-13;3*14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;13-12(14,22(18,19)20)21(16,17)15-7-11-4-8-1-9(5-11)3-10(2-8)6-11/h2*7-10,19H,5-6,11-15H2,1-4H3;1-15H;5-8,16H,9-12H2,1-4H3;3*8-10H,1-7H2,(H,17,18,19);8-10,15H,1-7H2,(H,18,19,20)/q4*+1;;;;/p-4
• InChIKey: AOBDWCHONHNQRK-UHFFFAOYSA-J
• XLogP: 22.82
• TPSA: 460.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 29
• Rotatable Bonds: 38
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2604.32
LogP ≤ 5	22.82
H-Bond Donors ≤ 5	1
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tris(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);1-adamantylmethylsulfamoyl(difluoro)methanesulfonate;bis(1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;triphenylsulfanium?

The IUPAC name of tris(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);1-adamantylmethylsulfamoyl(difluoro)methanesulfonate;bis(1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;triphenylsulfanium (CID 157176441) is tris(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);1-adamantylmethylsulfamoyl(difluoro)methanesulfonate;bis(1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;triphenylsulfanium.

What is the SMILES notation for tris(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);1-adamantylmethylsulfamoyl(difluoro)methanesulfonate;bis(1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;triphenylsulfanium?

The canonical SMILES for tris(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);1-adamantylmethylsulfamoyl(difluoro)methanesulfonate;bis(1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;triphenylsulfanium is CCCCOc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.CCCCOc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.COc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=S(=O)([O-])C(F)(F)S(=O)(=O)NCC12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of tris(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);1-adamantylmethylsulfamoyl(difluoro)methanesulfonate;bis(1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;triphenylsulfanium?

The InChIKey is AOBDWCHONHNQRK-UHFFFAOYSA-J. The full InChI is InChI=1S/2C20H31O3S.C18H15S.C17H25O3S.3C13H18F2O5S.C12H19F2NO5S2/c2*1-5-6-11-23-17-9-7-16(8-10-17)18(21)19(20(2,3)4)24-14-12-22-13-15-24;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-17(2,3)16(21-11-9-20-10-12-21)15(18)13-5-7-14(19-4)8-6-13;3*14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;13-12(14,22(18,19)20)21(16,17)15-7-11-4-8-1-9(5-11)3-10(2-8)6-11/h2*7-10,19H,5-6,11-15H2,1-4H3;1-15H;5-8,16H,9-12H2,1-4H3;3*8-10H,1-7H2,(H,17,18,19);8-10,15H,1-7H2,(H,18,19,20)/q4*+1;;;;/p-4.

What are the key properties of tris(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);1-adamantylmethylsulfamoyl(difluoro)methanesulfonate;bis(1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;triphenylsulfanium?

tris(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);1-adamantylmethylsulfamoyl(difluoro)methanesulfonate;bis(1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;triphenylsulfanium has a molecular weight of 2604.32 g/mol, XLogP of 22.82, 38 rotatable bonds, 1 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for tris(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);1-adamantylmethylsulfamoyl(difluoro)methanesulfonate;bis(1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;triphenylsulfanium is sourced from PubChem (CID 157176441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).