2-[4-[[4-(2-tert-butyl-5,5-dimethyl-1,4-dioxan-2-yl)phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(5,5-dimethyl-2-propan-2-yl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(2-ethyl-5,5-dimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(5,5-dimethyl-2-naphthalen-2-yl-1,4-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate

C139H160F8O24S8 — CID 157234432

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

2-[4-[[4-(2-tert-butyl-5,5-dimethyl-1,4-dioxan-2-yl)phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(5,5-dimethyl-2-propan-2-yl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(2-ethyl-5,5-dimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(5,5-dimethyl-2-naphthalen-2-yl-1,4-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate (PubChem CID 157234432) has the molecular formula C139H160F8O24S8 and a molecular weight of 2623.30 g/mol. Its IUPAC name is 2-[4-[[4-(2-tert-butyl-5,5-dimethyl-1,4-dioxan-2-yl)phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(5,5-dimethyl-2-propan-2-yl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(2-ethyl-5,5-dimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(5,5-dimethyl-2-naphthalen-2-yl-1,4-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate.

Molecular Properties

• Compound Name: 2-[4-[[4-(2-tert-butyl-5,5-dimethyl-1,4-dioxan-2-yl)phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(5,5-dimethyl-2-propan-2-yl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(2-ethyl-5,5-dimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(5,5-dimethyl-2-naphthalen-2-yl-1,4-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate
• PubChem CID: 157234432
• Molecular Formula: C139H160F8O24S8
• Molecular Weight: 2623.30 g/mol
• Exact Mass: 2620.89
• IUPAC Name: 2-[4-[[4-(2-tert-butyl-5,5-dimethyl-1,4-dioxan-2-yl)phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(5,5-dimethyl-2-propan-2-yl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(2-ethyl-5,5-dimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(5,5-dimethyl-2-naphthalen-2-yl-1,4-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate
• SMILES: CC(C)C1(c2ccc([S+](c3ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc3)c3ccc(C(C)(C)C)cc3)cc2)COC(C)(C)CO1.CC(Oc1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C3(C(C)(C)C)COC(C)(C)CO3)cc2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccccc2)c2ccc(C3(c4ccc5ccccc5c4)COC(C)(C)CO3)cc2)cc1)C(F)(F)S(=O)(=O)[O-].CCC1(c2ccc([S+](c3ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc3)c3ccc(C(C)(C)C)cc3)cc2)COC(C)(C)CO1
• InChI: InChI=1S/C37H34F2O6S2.C35H44F2O6S2.C34H42F2O6S2.C33H40F2O6S2/c1-26(37(38,39)47(40,41)42)45-31-17-21-34(22-18-31)46(32-11-5-4-6-12-32)33-19-15-29(16-20-33)36(25-43-35(2,3)24-44-36)30-14-13-27-9-7-8-10-28(27)23-30;1-24(35(36,37)45(38,39)40)43-27-14-20-30(21-15-27)44(28-16-10-25(11-17-28)31(2,3)4)29-18-12-26(13-19-29)34(32(5,6)7)23-41-33(8,9)22-42-34;1-23(2)33(22-40-32(7,8)21-41-33)26-11-17-29(18-12-26)43(28-15-9-25(10-16-28)31(4,5)6)30-19-13-27(14-20-30)42-24(3)34(35,36)44(37,38)39;1-8-32(22-39-31(6,7)21-40-32)25-11-17-28(18-12-25)42(27-15-9-24(10-16-27)30(3,4)5)29-19-13-26(14-20-29)41-23(2)33(34,35)43(36,37)38/h4-23,26H,24-25H2,1-3H3;10-21,24H,22-23H2,1-9H3;9-20,23-24H,21-22H2,1-8H3;9-20,23H,8,21-22H2,1-7H3
• InChIKey: AULXPJAFGLULII-UHFFFAOYSA-N
• XLogP: 31.04
• TPSA: 339.56 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 35
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2623.30
LogP ≤ 5	31.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

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

The IUPAC name of 2-[4-[[4-(2-tert-butyl-5,5-dimethyl-1,4-dioxan-2-yl)phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(5,5-dimethyl-2-propan-2-yl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(2-ethyl-5,5-dimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(5,5-dimethyl-2-naphthalen-2-yl-1,4-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate (CID 157234432) is 2-[4-[[4-(2-tert-butyl-5,5-dimethyl-1,4-dioxan-2-yl)phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(5,5-dimethyl-2-propan-2-yl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(2-ethyl-5,5-dimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(5,5-dimethyl-2-naphthalen-2-yl-1,4-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate.

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

The canonical SMILES for 2-[4-[[4-(2-tert-butyl-5,5-dimethyl-1,4-dioxan-2-yl)phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(5,5-dimethyl-2-propan-2-yl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(2-ethyl-5,5-dimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(5,5-dimethyl-2-naphthalen-2-yl-1,4-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate is CC(C)C1(c2ccc([S+](c3ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc3)c3ccc(C(C)(C)C)cc3)cc2)COC(C)(C)CO1.CC(Oc1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C3(C(C)(C)C)COC(C)(C)CO3)cc2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccccc2)c2ccc(C3(c4ccc5ccccc5c4)COC(C)(C)CO3)cc2)cc1)C(F)(F)S(=O)(=O)[O-].CCC1(c2ccc([S+](c3ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc3)c3ccc(C(C)(C)C)cc3)cc2)COC(C)(C)CO1.

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

The InChIKey is AULXPJAFGLULII-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34F2O6S2.C35H44F2O6S2.C34H42F2O6S2.C33H40F2O6S2/c1-26(37(38,39)47(40,41)42)45-31-17-21-34(22-18-31)46(32-11-5-4-6-12-32)33-19-15-29(16-20-33)36(25-43-35(2,3)24-44-36)30-14-13-27-9-7-8-10-28(27)23-30;1-24(35(36,37)45(38,39)40)43-27-14-20-30(21-15-27)44(28-16-10-25(11-17-28)31(2,3)4)29-18-12-26(13-19-29)34(32(5,6)7)23-41-33(8,9)22-42-34;1-23(2)33(22-40-32(7,8)21-41-33)26-11-17-29(18-12-26)43(28-15-9-25(10-16-28)31(4,5)6)30-19-13-27(14-20-30)42-24(3)34(35,36)44(37,38)39;1-8-32(22-39-31(6,7)21-40-32)25-11-17-28(18-12-25)42(27-15-9-24(10-16-27)30(3,4)5)29-19-13-26(14-20-29)41-23(2)33(34,35)43(36,37)38/h4-23,26H,24-25H2,1-3H3;10-21,24H,22-23H2,1-9H3;9-20,23-24H,21-22H2,1-8H3;9-20,23H,8,21-22H2,1-7H3.

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

2-[4-[[4-(2-tert-butyl-5,5-dimethyl-1,4-dioxan-2-yl)phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(5,5-dimethyl-2-propan-2-yl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(2-ethyl-5,5-dimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(5,5-dimethyl-2-naphthalen-2-yl-1,4-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate has a molecular weight of 2623.30 g/mol, XLogP of 31.04, 35 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-(2-tert-butyl-5,5-dimethyl-1,4-dioxan-2-yl)phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(5,5-dimethyl-2-propan-2-yl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(2-ethyl-5,5-dimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(5,5-dimethyl-2-naphthalen-2-yl-1,4-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate is sourced from PubChem (CID 157234432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).