tris(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;bis(1-adamantylmethylsulfamoyl(difluoro)methanesulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tris(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

C189H260F12N2O43S14 — CID 157374135

About tris(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;bis(1-adamantylmethylsulfamoyl(difluoro)methanesulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tris(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);2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;bis(1-adamantylmethylsulfamoyl(difluoro)methanesulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tris(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 157374135) has the molecular formula C189H260F12N2O43S14 and a molecular weight of 3925.04 g/mol. Its IUPAC name is tris(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;bis(1-adamantylmethylsulfamoyl(difluoro)methanesulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tris(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);2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;bis(1-adamantylmethylsulfamoyl(difluoro)methanesulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tris(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: 157374135
• Molecular Formula: C189H260F12N2O43S14
• Molecular Weight: 3925.04 g/mol
• Exact Mass: 3921.41
• IUPAC Name: tris(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;bis(1-adamantylmethylsulfamoyl(difluoro)methanesulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tris(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.CCCCOc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.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=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=S(=O)([O-])C(F)(F)S(=O)(=O)NCC12CC3CC(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/3C20H31O3S.C18H23OS.C18H15S.C17H25O3S.4C13H18F2O5S.2C12H19F2NO5S2/c3*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;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;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;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;2*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/h3*7-10,19H,5-6,11-15H2,1-4H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;1-15H;5-8,16H,9-12H2,1-4H3;4*8-10H,1-7H2,(H,17,18,19);2*8-10,15H,1-7H2,(H,18,19,20)/q6*+1;;;;;;/p-6
• InChIKey: BKCSRYVCDJYTIO-UHFFFAOYSA-H
• XLogP: 34.82
• TPSA: 692.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 43
• Rotatable Bonds: 59
• Heavy Atoms: 260
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3925.04
LogP ≤ 5	34.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	43

Frequently Asked Questions

What is the IUPAC name of tris(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;bis(1-adamantylmethylsulfamoyl(difluoro)methanesulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tris(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);2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;bis(1-adamantylmethylsulfamoyl(difluoro)methanesulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tris(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 157374135) is tris(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;bis(1-adamantylmethylsulfamoyl(difluoro)methanesulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tris(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);2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;bis(1-adamantylmethylsulfamoyl(difluoro)methanesulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tris(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);2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;bis(1-adamantylmethylsulfamoyl(difluoro)methanesulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tris(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.CCCCOc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.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=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=S(=O)([O-])C(F)(F)S(=O)(=O)NCC12CC3CC(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);2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;bis(1-adamantylmethylsulfamoyl(difluoro)methanesulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tris(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 BKCSRYVCDJYTIO-UHFFFAOYSA-H. The full InChI is InChI=1S/3C20H31O3S.C18H23OS.C18H15S.C17H25O3S.4C13H18F2O5S.2C12H19F2NO5S2/c3*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;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;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;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;2*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/h3*7-10,19H,5-6,11-15H2,1-4H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;1-15H;5-8,16H,9-12H2,1-4H3;4*8-10H,1-7H2,(H,17,18,19);2*8-10,15H,1-7H2,(H,18,19,20)/q6*+1;;;;;;/p-6.

What are the key properties of tris(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;bis(1-adamantylmethylsulfamoyl(difluoro)methanesulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tris(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);2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;bis(1-adamantylmethylsulfamoyl(difluoro)methanesulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tris(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 3925.04 g/mol, XLogP of 34.82, 59 rotatable bonds, 2 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for tris(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;bis(1-adamantylmethylsulfamoyl(difluoro)methanesulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tris(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 157374135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).