2-[4-[(4-tert-butylphenyl)-[3-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]sulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate;2-[4-[(4-tert-butylphenyl)-[3-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(2-[4-[(4-tert-butylphenyl)-[3-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate)

C121H125F11O28S8 — CID 158391422

About 2-[4-[(4-tert-butylphenyl)-[3-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]sulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate;2-[4-[(4-tert-butylphenyl)-[3-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(2-[4-[(4-tert-butylphenyl)-[3-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate)

2-[4-[(4-tert-butylphenyl)-[3-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]sulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate;2-[4-[(4-tert-butylphenyl)-[3-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(2-[4-[(4-tert-butylphenyl)-[3-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate) (PubChem CID 158391422) has the molecular formula C121H125F11O28S8 and a molecular weight of 2492.82 g/mol. Its IUPAC name is 2-[4-[(4-tert-butylphenyl)-[3-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]sulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate;2-[4-[(4-tert-butylphenyl)-[3-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(2-[4-[(4-tert-butylphenyl)-[3-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate).

Molecular Properties

• Compound Name: 2-[4-[(4-tert-butylphenyl)-[3-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]sulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate;2-[4-[(4-tert-butylphenyl)-[3-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(2-[4-[(4-tert-butylphenyl)-[3-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate)
• PubChem CID: 158391422
• Molecular Formula: C121H125F11O28S8
• Molecular Weight: 2492.82 g/mol
• Exact Mass: 2490.59
• IUPAC Name: 2-[4-[(4-tert-butylphenyl)-[3-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]sulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate;2-[4-[(4-tert-butylphenyl)-[3-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(2-[4-[(4-tert-butylphenyl)-[3-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate)
• SMILES: CC(C)(C)c1ccc([S+](c2ccc(OC(=O)C(F)(F)S(=O)(=O)[O-])cc2)c2cccc(C3(C)OC4CCCC4O3)c2)cc1.CC(C)(C)c1ccc([S+](c2ccc(OC(=O)C(F)(F)S(=O)(=O)[O-])cc2)c2cccc(C3(C)OCC(C)(C(F)(F)F)O3)c2)cc1.CC1(C)COC(C)(c2cccc([S+](c3ccc(OC(=O)C(F)(F)S(=O)(=O)[O-])cc3)c3ccc(C(C)(C)C)cc3)c2)O1.CC1(C)COC(C)(c2cccc([S+](c3ccc(OC(=O)C(F)(F)S(=O)(=O)[O-])cc3)c3ccc(C(C)(C)C)cc3)c2)O1
• InChI: InChI=1S/C31H32F2O7S2.C30H29F5O7S2.2C30H32F2O7S2/c1-29(2,3)20-11-15-23(16-12-20)41(24-17-13-22(14-18-24)38-28(34)31(32,33)42(35,36)37)25-8-5-7-21(19-25)30(4)39-26-9-6-10-27(26)40-30;1-26(2,3)19-9-13-22(14-10-19)43(23-15-11-21(12-16-23)41-25(36)29(31,32)44(37,38)39)24-8-6-7-20(17-24)28(5)40-18-27(4,42-28)30(33,34)35;2*1-27(2,3)20-10-14-23(15-11-20)40(25-9-7-8-21(18-25)29(6)37-19-28(4,5)39-29)24-16-12-22(13-17-24)38-26(33)30(31,32)41(34,35)36/h5,7-8,11-19,26-27H,6,9-10H2,1-4H3;6-17H,18H2,1-5H3;2*7-18H,19H2,1-6H3
• InChIKey: GWZXPTVVMWPZBC-UHFFFAOYSA-N
• XLogP: 25.17
• TPSA: 407.84 Ų
• H-Bond Acceptors: 28
• Rotatable Bonds: 28
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2492.82
LogP ≤ 5	25.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-tert-butylphenyl)-[3-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]sulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate;2-[4-[(4-tert-butylphenyl)-[3-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(2-[4-[(4-tert-butylphenyl)-[3-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate)?

The IUPAC name of 2-[4-[(4-tert-butylphenyl)-[3-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]sulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate;2-[4-[(4-tert-butylphenyl)-[3-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(2-[4-[(4-tert-butylphenyl)-[3-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate) (CID 158391422) is 2-[4-[(4-tert-butylphenyl)-[3-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]sulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate;2-[4-[(4-tert-butylphenyl)-[3-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(2-[4-[(4-tert-butylphenyl)-[3-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate).

What is the SMILES notation for 2-[4-[(4-tert-butylphenyl)-[3-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]sulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate;2-[4-[(4-tert-butylphenyl)-[3-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(2-[4-[(4-tert-butylphenyl)-[3-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate)?

The canonical SMILES for 2-[4-[(4-tert-butylphenyl)-[3-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]sulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate;2-[4-[(4-tert-butylphenyl)-[3-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(2-[4-[(4-tert-butylphenyl)-[3-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate) is CC(C)(C)c1ccc([S+](c2ccc(OC(=O)C(F)(F)S(=O)(=O)[O-])cc2)c2cccc(C3(C)OC4CCCC4O3)c2)cc1.CC(C)(C)c1ccc([S+](c2ccc(OC(=O)C(F)(F)S(=O)(=O)[O-])cc2)c2cccc(C3(C)OCC(C)(C(F)(F)F)O3)c2)cc1.CC1(C)COC(C)(c2cccc([S+](c3ccc(OC(=O)C(F)(F)S(=O)(=O)[O-])cc3)c3ccc(C(C)(C)C)cc3)c2)O1.CC1(C)COC(C)(c2cccc([S+](c3ccc(OC(=O)C(F)(F)S(=O)(=O)[O-])cc3)c3ccc(C(C)(C)C)cc3)c2)O1.

What is the InChIKey of 2-[4-[(4-tert-butylphenyl)-[3-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]sulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate;2-[4-[(4-tert-butylphenyl)-[3-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(2-[4-[(4-tert-butylphenyl)-[3-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate)?

The InChIKey is GWZXPTVVMWPZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2O7S2.C30H29F5O7S2.2C30H32F2O7S2/c1-29(2,3)20-11-15-23(16-12-20)41(24-17-13-22(14-18-24)38-28(34)31(32,33)42(35,36)37)25-8-5-7-21(19-25)30(4)39-26-9-6-10-27(26)40-30;1-26(2,3)19-9-13-22(14-10-19)43(23-15-11-21(12-16-23)41-25(36)29(31,32)44(37,38)39)24-8-6-7-20(17-24)28(5)40-18-27(4,42-28)30(33,34)35;2*1-27(2,3)20-10-14-23(15-11-20)40(25-9-7-8-21(18-25)29(6)37-19-28(4,5)39-29)24-16-12-22(13-17-24)38-26(33)30(31,32)41(34,35)36/h5,7-8,11-19,26-27H,6,9-10H2,1-4H3;6-17H,18H2,1-5H3;2*7-18H,19H2,1-6H3.

What are the key properties of 2-[4-[(4-tert-butylphenyl)-[3-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]sulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate;2-[4-[(4-tert-butylphenyl)-[3-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(2-[4-[(4-tert-butylphenyl)-[3-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate)?

2-[4-[(4-tert-butylphenyl)-[3-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]sulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate;2-[4-[(4-tert-butylphenyl)-[3-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(2-[4-[(4-tert-butylphenyl)-[3-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate) has a molecular weight of 2492.82 g/mol, XLogP of 25.17, 28 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4-tert-butylphenyl)-[3-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]sulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate;2-[4-[(4-tert-butylphenyl)-[3-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(2-[4-[(4-tert-butylphenyl)-[3-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate) is sourced from PubChem (CID 158391422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).