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

C165H183F13O40S10 — CID 157183901

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

2-[4-bis[4-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis[4-(2-methyl-1,3-dioxan-2-yl)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;bis(2-[4-bis[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate);2-[4-[[4-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]-[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate (PubChem CID 157183901) has the molecular formula C165H183F13O40S10 and a molecular weight of 3373.88 g/mol. Its IUPAC name is 2-[4-bis[4-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis[4-(2-methyl-1,3-dioxan-2-yl)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;bis(2-[4-bis[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate);2-[4-[[4-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]-[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate.

Molecular Properties

• Compound Name: 2-[4-bis[4-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis[4-(2-methyl-1,3-dioxan-2-yl)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;bis(2-[4-bis[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate);2-[4-[[4-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]-[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate
• PubChem CID: 157183901
• Molecular Formula: C165H183F13O40S10
• Molecular Weight: 3373.88 g/mol
• Exact Mass: 3370.93
• IUPAC Name: 2-[4-bis[4-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis[4-(2-methyl-1,3-dioxan-2-yl)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;bis(2-[4-bis[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate);2-[4-[[4-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]-[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)c2ccc(C3(C)OC4CCCC4O3)cc2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccc(C3(C)OCC(C)(C)O3)cc2)c2ccc(C3(C)OCC(C)(C(F)(F)F)O3)cc2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccc(C3(C)OCC(C)(C)O3)cc2)c2ccc(C3(C)OCC(C)(C)O3)cc2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccc(C3(C)OCC(C)(C)O3)cc2)c2ccc(C3(C)OCC(C)(C)O3)cc2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccc(C3(C)OCCCO3)cc2)c2ccc(C3(C)OCCCO3)cc2)cc1)C(F)(F)S(=O)(=O)[O-]
• InChI: InChI=1S/C35H38F2O8S2.C33H35F5O8S2.2C33H38F2O8S2.C31H34F2O8S2/c1-22(35(36,37)47(38,39)40)41-25-14-20-28(21-15-25)46(26-16-10-23(11-17-26)33(2)42-29-6-4-7-30(29)43-33)27-18-12-24(13-19-27)34(3)44-31-8-5-9-32(31)45-34;1-21(32(34,35)48(39,40)41)44-24-11-17-27(18-12-24)47(25-13-7-22(8-14-25)30(5)42-19-28(2,3)45-30)26-15-9-23(10-16-26)31(6)43-20-29(4,46-31)33(36,37)38;2*1-22(33(34,35)45(36,37)38)41-25-12-18-28(19-13-25)44(26-14-8-23(9-15-26)31(6)39-20-29(2,3)42-31)27-16-10-24(11-17-27)32(7)40-21-30(4,5)43-32;1-22(31(32,33)43(34,35)36)41-25-10-16-28(17-11-25)42(26-12-6-23(7-13-26)29(2)37-18-4-19-38-29)27-14-8-24(9-15-27)30(3)39-20-5-21-40-30/h10-22,29-32H,4-9H2,1-3H3;7-18,21H,19-20H2,1-6H3;2*8-19,22H,20-21H2,1-7H3;6-17,22H,4-5,18-21H2,1-3H3
• InChIKey: AOWQUHBZIHKTLJ-UHFFFAOYSA-N
• XLogP: 33.47
• TPSA: 516.75 Ų
• H-Bond Acceptors: 40
• Rotatable Bonds: 45
• Heavy Atoms: 228
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3373.88
LogP ≤ 5	33.47
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-bis[4-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis[4-(2-methyl-1,3-dioxan-2-yl)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;bis(2-[4-bis[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate);2-[4-[[4-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]-[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate (CID 157183901) is 2-[4-bis[4-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis[4-(2-methyl-1,3-dioxan-2-yl)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;bis(2-[4-bis[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate);2-[4-[[4-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]-[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-bis[4-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis[4-(2-methyl-1,3-dioxan-2-yl)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;bis(2-[4-bis[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate);2-[4-[[4-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]-[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate?

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

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

The InChIKey is AOWQUHBZIHKTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F2O8S2.C33H35F5O8S2.2C33H38F2O8S2.C31H34F2O8S2/c1-22(35(36,37)47(38,39)40)41-25-14-20-28(21-15-25)46(26-16-10-23(11-17-26)33(2)42-29-6-4-7-30(29)43-33)27-18-12-24(13-19-27)34(3)44-31-8-5-9-32(31)45-34;1-21(32(34,35)48(39,40)41)44-24-11-17-27(18-12-24)47(25-13-7-22(8-14-25)30(5)42-19-28(2,3)45-30)26-15-9-23(10-16-26)31(6)43-20-29(4,46-31)33(36,37)38;2*1-22(33(34,35)45(36,37)38)41-25-12-18-28(19-13-25)44(26-14-8-23(9-15-26)31(6)39-20-29(2,3)42-31)27-16-10-24(11-17-27)32(7)40-21-30(4,5)43-32;1-22(31(32,33)43(34,35)36)41-25-10-16-28(17-11-25)42(26-12-6-23(7-13-26)29(2)37-18-4-19-38-29)27-14-8-24(9-15-27)30(3)39-20-5-21-40-30/h10-22,29-32H,4-9H2,1-3H3;7-18,21H,19-20H2,1-6H3;2*8-19,22H,20-21H2,1-7H3;6-17,22H,4-5,18-21H2,1-3H3.

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

2-[4-bis[4-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis[4-(2-methyl-1,3-dioxan-2-yl)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;bis(2-[4-bis[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate);2-[4-[[4-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]-[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate has a molecular weight of 3373.88 g/mol, XLogP of 33.47, 45 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bis[4-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis[4-(2-methyl-1,3-dioxan-2-yl)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;bis(2-[4-bis[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate);2-[4-[[4-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]-[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate is sourced from PubChem (CID 157183901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).