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

C160H147F27O36S12 — CID 158008697

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

2-[4-[(3,5-difluorophenyl)-[4-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(3,5-difluorophenyl)-[4-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(3,5-difluorophenyl)-[4-(2-methyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(3,5-difluorophenyl)-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;bis(2-[4-[(3,5-difluorophenyl)-[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate) (PubChem CID 158008697) has the molecular formula C160H147F27O36S12 and a molecular weight of 3543.65 g/mol. Its IUPAC name is 2-[4-[(3,5-difluorophenyl)-[4-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(3,5-difluorophenyl)-[4-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(3,5-difluorophenyl)-[4-(2-methyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(3,5-difluorophenyl)-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;bis(2-[4-[(3,5-difluorophenyl)-[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate).

Molecular Properties

• Compound Name: 2-[4-[(3,5-difluorophenyl)-[4-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(3,5-difluorophenyl)-[4-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(3,5-difluorophenyl)-[4-(2-methyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(3,5-difluorophenyl)-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;bis(2-[4-[(3,5-difluorophenyl)-[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate)
• PubChem CID: 158008697
• Molecular Formula: C160H147F27O36S12
• Molecular Weight: 3543.65 g/mol
• Exact Mass: 3540.59
• IUPAC Name: 2-[4-[(3,5-difluorophenyl)-[4-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(3,5-difluorophenyl)-[4-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(3,5-difluorophenyl)-[4-(2-methyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(3,5-difluorophenyl)-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;bis(2-[4-[(3,5-difluorophenyl)-[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate)
• SMILES: CC(Oc1ccc([S+](c2ccc(C3(C)OC4CCCC4O3)cc2)c2cc(F)cc(F)c2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccc(C3(C)OCC(C)(C(F)(F)F)O3)cc2)c2cc(F)cc(F)c2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccc(C3(C)OCC(C)(C)O3)cc2)c2cc(F)cc(F)c2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccc(C3(C)OCC(C)(C)O3)cc2)c2cc(F)cc(F)c2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccc(C3(C)OCCCO3)cc2)c2cc(F)cc(F)c2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccc(C3(C)OCCO3)cc2)c2cc(F)cc(F)c2)cc1)C(F)(F)S(=O)(=O)[O-]
• InChI: InChI=1S/C28H26F4O6S2.C27H23F7O6S2.2C27H26F4O6S2.C26H24F4O6S2.C25H22F4O6S2/c1-17(28(31,32)40(33,34)35)36-21-8-12-23(13-9-21)39(24-15-19(29)14-20(30)16-24)22-10-6-18(7-11-22)27(2)37-25-4-3-5-26(25)38-27;1-16(26(30,31)42(35,36)37)39-20-6-10-22(11-7-20)41(23-13-18(28)12-19(29)14-23)21-8-4-17(5-9-21)25(3)38-15-24(2,40-25)27(32,33)34;2*1-17(27(30,31)39(32,33)34)36-21-7-11-23(12-8-21)38(24-14-19(28)13-20(29)15-24)22-9-5-18(6-10-22)26(4)35-16-25(2,3)37-26;1-17(26(29,30)38(31,32)33)36-21-6-10-23(11-7-21)37(24-15-19(27)14-20(28)16-24)22-8-4-18(5-9-22)25(2)34-12-3-13-35-25;1-16(25(28,29)37(30,31)32)35-20-5-9-22(10-6-20)36(23-14-18(26)13-19(27)15-23)21-7-3-17(4-8-21)24(2)33-11-12-34-24/h6-17,25-26H,3-5H2,1-2H3;4-14,16H,15H2,1-3H3;2*5-15,17H,16H2,1-4H3;4-11,14-17H,3,12-13H2,1-2H3;3-10,13-16H,11-12H2,1-2H3
• InChIKey: FEPSOZGHWICZMZ-UHFFFAOYSA-N
• XLogP: 35.30
• TPSA: 509.34 Ų
• H-Bond Acceptors: 36
• Rotatable Bonds: 48
• Heavy Atoms: 235
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3543.65
LogP ≤ 5	35.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[(3,5-difluorophenyl)-[4-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(3,5-difluorophenyl)-[4-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(3,5-difluorophenyl)-[4-(2-methyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(3,5-difluorophenyl)-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;bis(2-[4-[(3,5-difluorophenyl)-[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate) (CID 158008697) is 2-[4-[(3,5-difluorophenyl)-[4-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(3,5-difluorophenyl)-[4-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(3,5-difluorophenyl)-[4-(2-methyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(3,5-difluorophenyl)-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;bis(2-[4-[(3,5-difluorophenyl)-[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate).

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

The canonical SMILES for 2-[4-[(3,5-difluorophenyl)-[4-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(3,5-difluorophenyl)-[4-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(3,5-difluorophenyl)-[4-(2-methyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(3,5-difluorophenyl)-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;bis(2-[4-[(3,5-difluorophenyl)-[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate) is CC(Oc1ccc([S+](c2ccc(C3(C)OC4CCCC4O3)cc2)c2cc(F)cc(F)c2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccc(C3(C)OCC(C)(C(F)(F)F)O3)cc2)c2cc(F)cc(F)c2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccc(C3(C)OCC(C)(C)O3)cc2)c2cc(F)cc(F)c2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccc(C3(C)OCC(C)(C)O3)cc2)c2cc(F)cc(F)c2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccc(C3(C)OCCCO3)cc2)c2cc(F)cc(F)c2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccc(C3(C)OCCO3)cc2)c2cc(F)cc(F)c2)cc1)C(F)(F)S(=O)(=O)[O-].

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

The InChIKey is FEPSOZGHWICZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F4O6S2.C27H23F7O6S2.2C27H26F4O6S2.C26H24F4O6S2.C25H22F4O6S2/c1-17(28(31,32)40(33,34)35)36-21-8-12-23(13-9-21)39(24-15-19(29)14-20(30)16-24)22-10-6-18(7-11-22)27(2)37-25-4-3-5-26(25)38-27;1-16(26(30,31)42(35,36)37)39-20-6-10-22(11-7-20)41(23-13-18(28)12-19(29)14-23)21-8-4-17(5-9-21)25(3)38-15-24(2,40-25)27(32,33)34;2*1-17(27(30,31)39(32,33)34)36-21-7-11-23(12-8-21)38(24-14-19(28)13-20(29)15-24)22-9-5-18(6-10-22)26(4)35-16-25(2,3)37-26;1-17(26(29,30)38(31,32)33)36-21-6-10-23(11-7-21)37(24-15-19(27)14-20(28)16-24)22-8-4-18(5-9-22)25(2)34-12-3-13-35-25;1-16(25(28,29)37(30,31)32)35-20-5-9-22(10-6-20)36(23-14-18(26)13-19(27)15-23)21-7-3-17(4-8-21)24(2)33-11-12-34-24/h6-17,25-26H,3-5H2,1-2H3;4-14,16H,15H2,1-3H3;2*5-15,17H,16H2,1-4H3;4-11,14-17H,3,12-13H2,1-2H3;3-10,13-16H,11-12H2,1-2H3.

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

2-[4-[(3,5-difluorophenyl)-[4-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(3,5-difluorophenyl)-[4-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(3,5-difluorophenyl)-[4-(2-methyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(3,5-difluorophenyl)-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;bis(2-[4-[(3,5-difluorophenyl)-[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate) has a molecular weight of 3543.65 g/mol, XLogP of 35.30, 48 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3,5-difluorophenyl)-[4-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(3,5-difluorophenyl)-[4-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(3,5-difluorophenyl)-[4-(2-methyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(3,5-difluorophenyl)-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;bis(2-[4-[(3,5-difluorophenyl)-[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate) is sourced from PubChem (CID 158008697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).