2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;3,3-difluorobutan-2-yl 4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;2-morpholin-4-ylethyl octadecanoate;5-phenyldibenzothiophen-5-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;triphenylsulfanium

C141H148BF25NO12S4+ — CID 160551590

About 2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;3,3-difluorobutan-2-yl 4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;2-morpholin-4-ylethyl octadecanoate;5-phenyldibenzothiophen-5-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;triphenylsulfanium

2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;3,3-difluorobutan-2-yl 4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;2-morpholin-4-ylethyl octadecanoate;5-phenyldibenzothiophen-5-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;triphenylsulfanium (PubChem CID 160551590) has the molecular formula C141H148BF25NO12S4+ and a molecular weight of 2662.76 g/mol. Its IUPAC name is 2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;3,3-difluorobutan-2-yl 4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;2-morpholin-4-ylethyl octadecanoate;5-phenyldibenzothiophen-5-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;triphenylsulfanium.

Molecular Properties

• Compound Name: 2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;3,3-difluorobutan-2-yl 4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;2-morpholin-4-ylethyl octadecanoate;5-phenyldibenzothiophen-5-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;triphenylsulfanium
• PubChem CID: 160551590
• Molecular Formula: C141H148BF25NO12S4+
• Molecular Weight: 2662.76 g/mol
• Exact Mass: 2660.96
• IUPAC Name: 2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;3,3-difluorobutan-2-yl 4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;2-morpholin-4-ylethyl octadecanoate;5-phenyldibenzothiophen-5-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;triphenylsulfanium
• SMILES: CC(C)(C)c1ccc([S+](c2ccc(OC(CS(=O)(=O)[O-])C(F)(F)F)cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(CCC(=O)OC(C)C(C)(F)F)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.CCCCCCCCCCCCCCCCCC(=O)OCCN1CCOCC1.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C29H33F3O4S2.C28H40F2O5.C24BF20.C24H47NO3.C18H13S.C18H15S/c1-27(2,3)20-7-13-23(14-8-20)37(24-15-9-21(10-16-24)28(4,5)6)25-17-11-22(12-18-25)36-26(29(30,31)32)19-38(33,34)35;1-15(6-9-24(34)35-16(2)28(5,29)30)19-7-8-20-25-21(14-23(33)27(19,20)4)26(3)11-10-18(31)12-17(26)13-22(25)32;26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(26)28-23-20-25-18-21-27-22-19-25;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h7-18,26H,19H2,1-6H3;15-17,19-21,25H,6-14H2,1-5H3;;2-23H2,1H3;1-13H;1-15H/q;;-1;;2*+1/t;15?,16?,17-,19+,20-,21-,25-,26-,27+;;;;/m.0..../s1
• InChIKey: QYDKTZBFZRMDPA-DASCAXSUSA-N
• XLogP: 35.29
• TPSA: 182.71 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 40
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2662.76
LogP ≤ 5	35.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;3,3-difluorobutan-2-yl 4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;2-morpholin-4-ylethyl octadecanoate;5-phenyldibenzothiophen-5-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;triphenylsulfanium?

The IUPAC name of 2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;3,3-difluorobutan-2-yl 4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;2-morpholin-4-ylethyl octadecanoate;5-phenyldibenzothiophen-5-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;triphenylsulfanium (CID 160551590) is 2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;3,3-difluorobutan-2-yl 4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;2-morpholin-4-ylethyl octadecanoate;5-phenyldibenzothiophen-5-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;triphenylsulfanium.

What is the SMILES notation for 2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;3,3-difluorobutan-2-yl 4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;2-morpholin-4-ylethyl octadecanoate;5-phenyldibenzothiophen-5-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;triphenylsulfanium?

The canonical SMILES for 2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;3,3-difluorobutan-2-yl 4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;2-morpholin-4-ylethyl octadecanoate;5-phenyldibenzothiophen-5-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;triphenylsulfanium is CC(C)(C)c1ccc([S+](c2ccc(OC(CS(=O)(=O)[O-])C(F)(F)F)cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(CCC(=O)OC(C)C(C)(F)F)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.CCCCCCCCCCCCCCCCCC(=O)OCCN1CCOCC1.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;3,3-difluorobutan-2-yl 4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;2-morpholin-4-ylethyl octadecanoate;5-phenyldibenzothiophen-5-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;triphenylsulfanium?

The InChIKey is QYDKTZBFZRMDPA-DASCAXSUSA-N. The full InChI is InChI=1S/C29H33F3O4S2.C28H40F2O5.C24BF20.C24H47NO3.C18H13S.C18H15S/c1-27(2,3)20-7-13-23(14-8-20)37(24-15-9-21(10-16-24)28(4,5)6)25-17-11-22(12-18-25)36-26(29(30,31)32)19-38(33,34)35;1-15(6-9-24(34)35-16(2)28(5,29)30)19-7-8-20-25-21(14-23(33)27(19,20)4)26(3)11-10-18(31)12-17(26)13-22(25)32;26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(26)28-23-20-25-18-21-27-22-19-25;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h7-18,26H,19H2,1-6H3;15-17,19-21,25H,6-14H2,1-5H3;;2-23H2,1H3;1-13H;1-15H/q;;-1;;2*+1/t;15?,16?,17-,19+,20-,21-,25-,26-,27+;;;;/m.0..../s1.

What are the key properties of 2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;3,3-difluorobutan-2-yl 4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;2-morpholin-4-ylethyl octadecanoate;5-phenyldibenzothiophen-5-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;triphenylsulfanium?

2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;3,3-difluorobutan-2-yl 4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;2-morpholin-4-ylethyl octadecanoate;5-phenyldibenzothiophen-5-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;triphenylsulfanium has a molecular weight of 2662.76 g/mol, XLogP of 35.29, 40 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;3,3-difluorobutan-2-yl 4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;2-morpholin-4-ylethyl octadecanoate;5-phenyldibenzothiophen-5-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;triphenylsulfanium is sourced from PubChem (CID 160551590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).