2-[4-[[4-(4-tert-butyl-5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(5,5-difluoro-2-methyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(4-ethyl-5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate

C99H114F12O18S6 — CID 157431981

About 2-[4-[[4-(4-tert-butyl-5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(5,5-difluoro-2-methyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(4-ethyl-5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate

2-[4-[[4-(4-tert-butyl-5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(5,5-difluoro-2-methyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(4-ethyl-5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate (PubChem CID 157431981) has the molecular formula C99H114F12O18S6 and a molecular weight of 2012.36 g/mol. Its IUPAC name is 2-[4-[[4-(4-tert-butyl-5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(5,5-difluoro-2-methyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(4-ethyl-5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate.

Molecular Properties

• Compound Name: 2-[4-[[4-(4-tert-butyl-5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(5,5-difluoro-2-methyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(4-ethyl-5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate
• PubChem CID: 157431981
• Molecular Formula: C99H114F12O18S6
• Molecular Weight: 2012.36 g/mol
• Exact Mass: 2010.61
• IUPAC Name: 2-[4-[[4-(4-tert-butyl-5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(5,5-difluoro-2-methyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(4-ethyl-5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate
• SMILES: CC(C)C1OC(C)(c2ccc([S+](c3ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc3)c3ccc(C(C)(C)C)cc3)cc2)OCC1(F)F.CC(Oc1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C3(C)OCC(F)(F)C(C(C)(C)C)O3)cc2)cc1)C(F)(F)S(=O)(=O)[O-].CCC1OC(C)(c2ccc([S+](c3ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc3)c3ccc(C(C)(C)C)cc3)cc2)OCC1(F)F
• InChI: InChI=1S/C34H40F4O6S2.C33H38F4O6S2.C32H36F4O6S2/c1-22(34(37,38)46(39,40)41)43-25-13-19-28(20-14-25)45(26-15-9-23(10-16-26)30(2,3)4)27-17-11-24(12-18-27)32(8)42-21-33(35,36)29(44-32)31(5,6)7;1-21(2)29-32(34,35)20-41-31(7,43-29)24-10-16-27(17-11-24)44(26-14-8-23(9-15-26)30(4,5)6)28-18-12-25(13-19-28)42-22(3)33(36,37)45(38,39)40;1-7-28-31(33,34)20-40-30(6,42-28)23-10-16-26(17-11-23)43(25-14-8-22(9-15-25)29(3,4)5)27-18-12-24(13-19-27)41-21(2)32(35,36)44(37,38)39/h9-20,22,29H,21H2,1-8H3;8-19,21-22,29H,20H2,1-7H3;8-19,21,28H,7,20H2,1-6H3
• InChIKey: BQQLZRUAQWPXCG-UHFFFAOYSA-N
• XLogP: 23.74
• TPSA: 254.67 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 26
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2012.36
LogP ≤ 5	23.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

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-[[4-(4-tert-butyl-5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(5,5-difluoro-2-methyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(4-ethyl-5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate?

The IUPAC name of 2-[4-[[4-(4-tert-butyl-5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(5,5-difluoro-2-methyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(4-ethyl-5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate (CID 157431981) is 2-[4-[[4-(4-tert-butyl-5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(5,5-difluoro-2-methyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(4-ethyl-5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate.

What is the SMILES notation for 2-[4-[[4-(4-tert-butyl-5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(5,5-difluoro-2-methyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(4-ethyl-5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate?

The canonical SMILES for 2-[4-[[4-(4-tert-butyl-5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(5,5-difluoro-2-methyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(4-ethyl-5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate is CC(C)C1OC(C)(c2ccc([S+](c3ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc3)c3ccc(C(C)(C)C)cc3)cc2)OCC1(F)F.CC(Oc1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C3(C)OCC(F)(F)C(C(C)(C)C)O3)cc2)cc1)C(F)(F)S(=O)(=O)[O-].CCC1OC(C)(c2ccc([S+](c3ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc3)c3ccc(C(C)(C)C)cc3)cc2)OCC1(F)F.

What is the InChIKey of 2-[4-[[4-(4-tert-butyl-5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(5,5-difluoro-2-methyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(4-ethyl-5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate?

The InChIKey is BQQLZRUAQWPXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F4O6S2.C33H38F4O6S2.C32H36F4O6S2/c1-22(34(37,38)46(39,40)41)43-25-13-19-28(20-14-25)45(26-15-9-23(10-16-26)30(2,3)4)27-17-11-24(12-18-27)32(8)42-21-33(35,36)29(44-32)31(5,6)7;1-21(2)29-32(34,35)20-41-31(7,43-29)24-10-16-27(17-11-24)44(26-14-8-23(9-15-26)30(4,5)6)28-18-12-25(13-19-28)42-22(3)33(36,37)45(38,39)40;1-7-28-31(33,34)20-40-30(6,42-28)23-10-16-26(17-11-23)43(25-14-8-22(9-15-25)29(3,4)5)27-18-12-24(13-19-27)41-21(2)32(35,36)44(37,38)39/h9-20,22,29H,21H2,1-8H3;8-19,21-22,29H,20H2,1-7H3;8-19,21,28H,7,20H2,1-6H3.

What are the key properties of 2-[4-[[4-(4-tert-butyl-5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(5,5-difluoro-2-methyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(4-ethyl-5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate?

2-[4-[[4-(4-tert-butyl-5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(5,5-difluoro-2-methyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(4-ethyl-5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate has a molecular weight of 2012.36 g/mol, XLogP of 23.74, 26 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-(4-tert-butyl-5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(5,5-difluoro-2-methyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(4-ethyl-5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate is sourced from PubChem (CID 157431981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).