3,5-bis(1,1,2,2,2-pentafluoroethyl)benzenesulfonate;3,5-bis(trifluoromethyl)benzenesulfonate;tris((4-tert-butylphenyl)sulfanium);bis(diphenyl-(4-phenylsulfanylphenyl)sulfanium);diphenyl-(2,4,6-trimethylphenyl)sulfanium;2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate;2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzenesulfonate;3-(trifluoromethoxy)benzenesulfonate;2,3,5-tris(trifluoromethyl)benzenesulfonate

C149H124F38O20S14 — CID 157110450

About 3,5-bis(1,1,2,2,2-pentafluoroethyl)benzenesulfonate;3,5-bis(trifluoromethyl)benzenesulfonate;tris((4-tert-butylphenyl)sulfanium);bis(diphenyl-(4-phenylsulfanylphenyl)sulfanium);diphenyl-(2,4,6-trimethylphenyl)sulfanium;2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate;2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzenesulfonate;3-(trifluoromethoxy)benzenesulfonate;2,3,5-tris(trifluoromethyl)benzenesulfonate

3,5-bis(1,1,2,2,2-pentafluoroethyl)benzenesulfonate;3,5-bis(trifluoromethyl)benzenesulfonate;tris((4-tert-butylphenyl)sulfanium);bis(diphenyl-(4-phenylsulfanylphenyl)sulfanium);diphenyl-(2,4,6-trimethylphenyl)sulfanium;2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate;2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzenesulfonate;3-(trifluoromethoxy)benzenesulfonate;2,3,5-tris(trifluoromethyl)benzenesulfonate (PubChem CID 157110450) has the molecular formula C149H124F38O20S14 and a molecular weight of 3405.47 g/mol. Its IUPAC name is 3,5-bis(1,1,2,2,2-pentafluoroethyl)benzenesulfonate;3,5-bis(trifluoromethyl)benzenesulfonate;tris((4-tert-butylphenyl)sulfanium);bis(diphenyl-(4-phenylsulfanylphenyl)sulfanium);diphenyl-(2,4,6-trimethylphenyl)sulfanium;2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate;2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzenesulfonate;3-(trifluoromethoxy)benzenesulfonate;2,3,5-tris(trifluoromethyl)benzenesulfonate.

Molecular Properties

• Compound Name: 3,5-bis(1,1,2,2,2-pentafluoroethyl)benzenesulfonate;3,5-bis(trifluoromethyl)benzenesulfonate;tris((4-tert-butylphenyl)sulfanium);bis(diphenyl-(4-phenylsulfanylphenyl)sulfanium);diphenyl-(2,4,6-trimethylphenyl)sulfanium;2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate;2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzenesulfonate;3-(trifluoromethoxy)benzenesulfonate;2,3,5-tris(trifluoromethyl)benzenesulfonate
• PubChem CID: 157110450
• Molecular Formula: C149H124F38O20S14
• Molecular Weight: 3405.47 g/mol
• Exact Mass: 3402.42
• IUPAC Name: 3,5-bis(1,1,2,2,2-pentafluoroethyl)benzenesulfonate;3,5-bis(trifluoromethyl)benzenesulfonate;tris((4-tert-butylphenyl)sulfanium);bis(diphenyl-(4-phenylsulfanylphenyl)sulfanium);diphenyl-(2,4,6-trimethylphenyl)sulfanium;2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate;2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzenesulfonate;3-(trifluoromethoxy)benzenesulfonate;2,3,5-tris(trifluoromethyl)benzenesulfonate
• SMILES: CC(C)(C)c1ccc([SH2+])cc1.CC(C)(C)c1ccc([SH2+])cc1.CC(C)(C)c1ccc([SH2+])cc1.Cc1cc(C)c([S+](c2ccccc2)c2ccccc2)c(C)c1.Cc1ccc(OCC(F)(F)F)cc1S(=O)(=O)[O-].O=S(=O)([O-])c1c(F)c(F)c(C(F)(F)F)c(F)c1F.O=S(=O)([O-])c1cc(C(F)(F)C(F)(F)F)cc(C(F)(F)C(F)(F)F)c1.O=S(=O)([O-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=S(=O)([O-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1C(F)(F)F.O=S(=O)([O-])c1cccc(OC(F)(F)F)c1.c1ccc(Sc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.c1ccc(Sc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1
• InChI: InChI=1S/2C24H19S2.C21H21S.C10H4F10O3S.3C10H14S.C9H3F9O3S.C9H9F3O4S.C8H4F6O3S.C7HF7O3S.C7H5F3O4S/c2*1-4-10-20(11-5-1)25-21-16-18-24(19-17-21)26(22-12-6-2-7-13-22)23-14-8-3-9-15-23;1-16-14-17(2)21(18(3)15-16)22(19-10-6-4-7-11-19)20-12-8-5-9-13-20;11-7(12,9(15,16)17)4-1-5(8(13,14)10(18,19)20)3-6(2-4)24(21,22)23;3*1-10(2,3)8-4-6-9(11)7-5-8;10-7(11,12)3-1-4(8(13,14)15)6(9(16,17)18)5(2-3)22(19,20)21;1-6-2-3-7(16-5-9(10,11)12)4-8(6)17(13,14)15;9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)18(15,16)17;8-2-1(7(12,13)14)3(9)5(11)6(4(2)10)18(15,16)17;8-7(9,10)14-5-2-1-3-6(4-5)15(11,12)13/h2*1-19H;4-15H,1-3H3;1-3H,(H,21,22,23);3*4-7,11H,1-3H3;1-2H,(H,19,20,21);2-4H,5H2,1H3,(H,13,14,15);1-3H,(H,15,16,17);(H,15,16,17);1-4H,(H,11,12,13)/q3*+1;;;;;;;;;/p-3
• InChIKey: AGUFQECNLKMJFW-UHFFFAOYSA-K
• XLogP: 42.31
• TPSA: 361.66 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 24
• Heavy Atoms: 221
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3405.47
LogP ≤ 5	42.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(1,1,2,2,2-pentafluoroethyl)benzenesulfonate;3,5-bis(trifluoromethyl)benzenesulfonate;tris((4-tert-butylphenyl)sulfanium);bis(diphenyl-(4-phenylsulfanylphenyl)sulfanium);diphenyl-(2,4,6-trimethylphenyl)sulfanium;2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate;2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzenesulfonate;3-(trifluoromethoxy)benzenesulfonate;2,3,5-tris(trifluoromethyl)benzenesulfonate?

The IUPAC name of 3,5-bis(1,1,2,2,2-pentafluoroethyl)benzenesulfonate;3,5-bis(trifluoromethyl)benzenesulfonate;tris((4-tert-butylphenyl)sulfanium);bis(diphenyl-(4-phenylsulfanylphenyl)sulfanium);diphenyl-(2,4,6-trimethylphenyl)sulfanium;2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate;2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzenesulfonate;3-(trifluoromethoxy)benzenesulfonate;2,3,5-tris(trifluoromethyl)benzenesulfonate (CID 157110450) is 3,5-bis(1,1,2,2,2-pentafluoroethyl)benzenesulfonate;3,5-bis(trifluoromethyl)benzenesulfonate;tris((4-tert-butylphenyl)sulfanium);bis(diphenyl-(4-phenylsulfanylphenyl)sulfanium);diphenyl-(2,4,6-trimethylphenyl)sulfanium;2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate;2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzenesulfonate;3-(trifluoromethoxy)benzenesulfonate;2,3,5-tris(trifluoromethyl)benzenesulfonate.

What is the SMILES notation for 3,5-bis(1,1,2,2,2-pentafluoroethyl)benzenesulfonate;3,5-bis(trifluoromethyl)benzenesulfonate;tris((4-tert-butylphenyl)sulfanium);bis(diphenyl-(4-phenylsulfanylphenyl)sulfanium);diphenyl-(2,4,6-trimethylphenyl)sulfanium;2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate;2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzenesulfonate;3-(trifluoromethoxy)benzenesulfonate;2,3,5-tris(trifluoromethyl)benzenesulfonate?

The canonical SMILES for 3,5-bis(1,1,2,2,2-pentafluoroethyl)benzenesulfonate;3,5-bis(trifluoromethyl)benzenesulfonate;tris((4-tert-butylphenyl)sulfanium);bis(diphenyl-(4-phenylsulfanylphenyl)sulfanium);diphenyl-(2,4,6-trimethylphenyl)sulfanium;2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate;2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzenesulfonate;3-(trifluoromethoxy)benzenesulfonate;2,3,5-tris(trifluoromethyl)benzenesulfonate is CC(C)(C)c1ccc([SH2+])cc1.CC(C)(C)c1ccc([SH2+])cc1.CC(C)(C)c1ccc([SH2+])cc1.Cc1cc(C)c([S+](c2ccccc2)c2ccccc2)c(C)c1.Cc1ccc(OCC(F)(F)F)cc1S(=O)(=O)[O-].O=S(=O)([O-])c1c(F)c(F)c(C(F)(F)F)c(F)c1F.O=S(=O)([O-])c1cc(C(F)(F)C(F)(F)F)cc(C(F)(F)C(F)(F)F)c1.O=S(=O)([O-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=S(=O)([O-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1C(F)(F)F.O=S(=O)([O-])c1cccc(OC(F)(F)F)c1.c1ccc(Sc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.c1ccc(Sc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.

What is the InChIKey of 3,5-bis(1,1,2,2,2-pentafluoroethyl)benzenesulfonate;3,5-bis(trifluoromethyl)benzenesulfonate;tris((4-tert-butylphenyl)sulfanium);bis(diphenyl-(4-phenylsulfanylphenyl)sulfanium);diphenyl-(2,4,6-trimethylphenyl)sulfanium;2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate;2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzenesulfonate;3-(trifluoromethoxy)benzenesulfonate;2,3,5-tris(trifluoromethyl)benzenesulfonate?

The InChIKey is AGUFQECNLKMJFW-UHFFFAOYSA-K. The full InChI is InChI=1S/2C24H19S2.C21H21S.C10H4F10O3S.3C10H14S.C9H3F9O3S.C9H9F3O4S.C8H4F6O3S.C7HF7O3S.C7H5F3O4S/c2*1-4-10-20(11-5-1)25-21-16-18-24(19-17-21)26(22-12-6-2-7-13-22)23-14-8-3-9-15-23;1-16-14-17(2)21(18(3)15-16)22(19-10-6-4-7-11-19)20-12-8-5-9-13-20;11-7(12,9(15,16)17)4-1-5(8(13,14)10(18,19)20)3-6(2-4)24(21,22)23;3*1-10(2,3)8-4-6-9(11)7-5-8;10-7(11,12)3-1-4(8(13,14)15)6(9(16,17)18)5(2-3)22(19,20)21;1-6-2-3-7(16-5-9(10,11)12)4-8(6)17(13,14)15;9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)18(15,16)17;8-2-1(7(12,13)14)3(9)5(11)6(4(2)10)18(15,16)17;8-7(9,10)14-5-2-1-3-6(4-5)15(11,12)13/h2*1-19H;4-15H,1-3H3;1-3H,(H,21,22,23);3*4-7,11H,1-3H3;1-2H,(H,19,20,21);2-4H,5H2,1H3,(H,13,14,15);1-3H,(H,15,16,17);(H,15,16,17);1-4H,(H,11,12,13)/q3*+1;;;;;;;;;/p-3.

What are the key properties of 3,5-bis(1,1,2,2,2-pentafluoroethyl)benzenesulfonate;3,5-bis(trifluoromethyl)benzenesulfonate;tris((4-tert-butylphenyl)sulfanium);bis(diphenyl-(4-phenylsulfanylphenyl)sulfanium);diphenyl-(2,4,6-trimethylphenyl)sulfanium;2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate;2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzenesulfonate;3-(trifluoromethoxy)benzenesulfonate;2,3,5-tris(trifluoromethyl)benzenesulfonate?

3,5-bis(1,1,2,2,2-pentafluoroethyl)benzenesulfonate;3,5-bis(trifluoromethyl)benzenesulfonate;tris((4-tert-butylphenyl)sulfanium);bis(diphenyl-(4-phenylsulfanylphenyl)sulfanium);diphenyl-(2,4,6-trimethylphenyl)sulfanium;2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate;2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzenesulfonate;3-(trifluoromethoxy)benzenesulfonate;2,3,5-tris(trifluoromethyl)benzenesulfonate has a molecular weight of 3405.47 g/mol, XLogP of 42.31, 24 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-bis(1,1,2,2,2-pentafluoroethyl)benzenesulfonate;3,5-bis(trifluoromethyl)benzenesulfonate;tris((4-tert-butylphenyl)sulfanium);bis(diphenyl-(4-phenylsulfanylphenyl)sulfanium);diphenyl-(2,4,6-trimethylphenyl)sulfanium;2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate;2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzenesulfonate;3-(trifluoromethoxy)benzenesulfonate;2,3,5-tris(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 157110450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).