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

C174H203F13O40S10 — CID 158707698

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

2-[2-[4-[(4-tert-butylphenyl)-[4-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]sulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate;2-[2-[4-[(4-tert-butylphenyl)-[4-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]sulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate;2-[2-[4-[(4-tert-butylphenyl)-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate;bis(2-[2-[4-[(4-tert-butylphenyl)-[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate) (PubChem CID 158707698) has the molecular formula C174H203F13O40S10 and a molecular weight of 3502.14 g/mol. Its IUPAC name is 2-[2-[4-[(4-tert-butylphenyl)-[4-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]sulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate;2-[2-[4-[(4-tert-butylphenyl)-[4-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]sulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate;2-[2-[4-[(4-tert-butylphenyl)-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate;bis(2-[2-[4-[(4-tert-butylphenyl)-[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate).

Molecular Properties

• Compound Name: 2-[2-[4-[(4-tert-butylphenyl)-[4-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]sulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate;2-[2-[4-[(4-tert-butylphenyl)-[4-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]sulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate;2-[2-[4-[(4-tert-butylphenyl)-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate;bis(2-[2-[4-[(4-tert-butylphenyl)-[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate)
• PubChem CID: 158707698
• Molecular Formula: C174H203F13O40S10
• Molecular Weight: 3502.14 g/mol
• Exact Mass: 3499.09
• IUPAC Name: 2-[2-[4-[(4-tert-butylphenyl)-[4-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]sulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate;2-[2-[4-[(4-tert-butylphenyl)-[4-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]sulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate;2-[2-[4-[(4-tert-butylphenyl)-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate;bis(2-[2-[4-[(4-tert-butylphenyl)-[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate)
• SMILES: Cc1cc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C3(C)OC4CCCC4O3)cc2)cc(C)c1OC(=O)COC(C)C(F)(F)S(=O)(=O)[O-].Cc1cc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C3(C)OCC(C)(C(F)(F)F)O3)cc2)cc(C)c1OC(=O)COC(C)C(F)(F)S(=O)(=O)[O-].Cc1cc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C3(C)OCC(C)(C)O3)cc2)cc(C)c1OC(=O)COC(C)C(F)(F)S(=O)(=O)[O-].Cc1cc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C3(C)OCC(C)(C)O3)cc2)cc(C)c1OC(=O)COC(C)C(F)(F)S(=O)(=O)[O-].Cc1cc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C3(C)OCCO3)cc2)cc(C)c1OC(=O)COC(C)C(F)(F)S(=O)(=O)[O-]
• InChI: InChI=1S/C36H42F2O8S2.C35H39F5O8S2.2C35H42F2O8S2.C33H38F2O8S2/c1-22-19-29(20-23(2)33(22)44-32(39)21-43-24(3)36(37,38)48(40,41)42)47(27-15-11-25(12-16-27)34(4,5)6)28-17-13-26(14-18-28)35(7)45-30-9-8-10-31(30)46-35;1-21-17-28(18-22(2)30(21)47-29(41)19-45-23(3)34(36,37)50(42,43)44)49(26-13-9-24(10-14-26)31(4,5)6)27-15-11-25(12-16-27)33(8)46-20-32(7,48-33)35(38,39)40;2*1-22-18-29(19-23(2)31(22)44-30(38)20-42-24(3)35(36,37)47(39,40)41)46(27-14-10-25(11-15-27)32(4,5)6)28-16-12-26(13-17-28)34(9)43-21-33(7,8)45-34;1-21-18-28(19-22(2)30(21)43-29(36)20-40-23(3)33(34,35)45(37,38)39)44(26-12-8-24(9-13-26)31(4,5)6)27-14-10-25(11-15-27)32(7)41-16-17-42-32/h11-20,24,30-31H,8-10,21H2,1-7H3;9-18,23H,19-20H2,1-8H3;2*10-19,24H,20-21H2,1-9H3;8-15,18-19,23H,16-17,20H2,1-7H3
• InChIKey: IIIBXRWBRMUDQP-UHFFFAOYSA-N
• XLogP: 35.62
• TPSA: 555.95 Ų
• H-Bond Acceptors: 40
• Rotatable Bonds: 50
• Heavy Atoms: 237
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3502.14
LogP ≤ 5	35.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	40

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-[2-[4-[(4-tert-butylphenyl)-[4-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]sulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate;2-[2-[4-[(4-tert-butylphenyl)-[4-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]sulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate;2-[2-[4-[(4-tert-butylphenyl)-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate;bis(2-[2-[4-[(4-tert-butylphenyl)-[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate)?

The IUPAC name of 2-[2-[4-[(4-tert-butylphenyl)-[4-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]sulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate;2-[2-[4-[(4-tert-butylphenyl)-[4-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]sulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate;2-[2-[4-[(4-tert-butylphenyl)-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate;bis(2-[2-[4-[(4-tert-butylphenyl)-[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate) (CID 158707698) is 2-[2-[4-[(4-tert-butylphenyl)-[4-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]sulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate;2-[2-[4-[(4-tert-butylphenyl)-[4-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]sulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate;2-[2-[4-[(4-tert-butylphenyl)-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate;bis(2-[2-[4-[(4-tert-butylphenyl)-[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate).

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

The canonical SMILES for 2-[2-[4-[(4-tert-butylphenyl)-[4-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]sulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate;2-[2-[4-[(4-tert-butylphenyl)-[4-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]sulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate;2-[2-[4-[(4-tert-butylphenyl)-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate;bis(2-[2-[4-[(4-tert-butylphenyl)-[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate) is Cc1cc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C3(C)OC4CCCC4O3)cc2)cc(C)c1OC(=O)COC(C)C(F)(F)S(=O)(=O)[O-].Cc1cc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C3(C)OCC(C)(C(F)(F)F)O3)cc2)cc(C)c1OC(=O)COC(C)C(F)(F)S(=O)(=O)[O-].Cc1cc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C3(C)OCC(C)(C)O3)cc2)cc(C)c1OC(=O)COC(C)C(F)(F)S(=O)(=O)[O-].Cc1cc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C3(C)OCC(C)(C)O3)cc2)cc(C)c1OC(=O)COC(C)C(F)(F)S(=O)(=O)[O-].Cc1cc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C3(C)OCCO3)cc2)cc(C)c1OC(=O)COC(C)C(F)(F)S(=O)(=O)[O-].

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

The InChIKey is IIIBXRWBRMUDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42F2O8S2.C35H39F5O8S2.2C35H42F2O8S2.C33H38F2O8S2/c1-22-19-29(20-23(2)33(22)44-32(39)21-43-24(3)36(37,38)48(40,41)42)47(27-15-11-25(12-16-27)34(4,5)6)28-17-13-26(14-18-28)35(7)45-30-9-8-10-31(30)46-35;1-21-17-28(18-22(2)30(21)47-29(41)19-45-23(3)34(36,37)50(42,43)44)49(26-13-9-24(10-14-26)31(4,5)6)27-15-11-25(12-16-27)33(8)46-20-32(7,48-33)35(38,39)40;2*1-22-18-29(19-23(2)31(22)44-30(38)20-42-24(3)35(36,37)47(39,40)41)46(27-14-10-25(11-15-27)32(4,5)6)28-16-12-26(13-17-28)34(9)43-21-33(7,8)45-34;1-21-18-28(19-22(2)30(21)43-29(36)20-40-23(3)33(34,35)45(37,38)39)44(26-12-8-24(9-13-26)31(4,5)6)27-14-10-25(11-15-27)32(7)41-16-17-42-32/h11-20,24,30-31H,8-10,21H2,1-7H3;9-18,23H,19-20H2,1-8H3;2*10-19,24H,20-21H2,1-9H3;8-15,18-19,23H,16-17,20H2,1-7H3.

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

2-[2-[4-[(4-tert-butylphenyl)-[4-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]sulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate;2-[2-[4-[(4-tert-butylphenyl)-[4-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]sulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate;2-[2-[4-[(4-tert-butylphenyl)-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate;bis(2-[2-[4-[(4-tert-butylphenyl)-[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate) has a molecular weight of 3502.14 g/mol, XLogP of 35.62, 50 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[(4-tert-butylphenyl)-[4-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]sulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate;2-[2-[4-[(4-tert-butylphenyl)-[4-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]sulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate;2-[2-[4-[(4-tert-butylphenyl)-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate;bis(2-[2-[4-[(4-tert-butylphenyl)-[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate) is sourced from PubChem (CID 158707698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).