2-[4-[[4-[1,1-bis[2-(3-hydroxy-1-adamantyl)ethoxy]ethyl]phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-[1,1-bis[2-(4-hydroxy-1-adamantyl)ethoxy]ethyl]phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-[1,1-bis[2-(4-oxo-1-adamantyl)ethoxy]ethyl]phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[4-[phenyl-[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]ethanesulfonate

C203H238F10O38S10 — CID 157105077

About 2-[4-[[4-[1,1-bis[2-(3-hydroxy-1-adamantyl)ethoxy]ethyl]phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-[1,1-bis[2-(4-hydroxy-1-adamantyl)ethoxy]ethyl]phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-[1,1-bis[2-(4-oxo-1-adamantyl)ethoxy]ethyl]phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[4-[phenyl-[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]ethanesulfonate

2-[4-[[4-[1,1-bis[2-(3-hydroxy-1-adamantyl)ethoxy]ethyl]phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-[1,1-bis[2-(4-hydroxy-1-adamantyl)ethoxy]ethyl]phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-[1,1-bis[2-(4-oxo-1-adamantyl)ethoxy]ethyl]phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[4-[phenyl-[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]ethanesulfonate (PubChem CID 157105077) has the molecular formula C203H238F10O38S10 and a molecular weight of 3796.75 g/mol. Its IUPAC name is 2-[4-[[4-[1,1-bis[2-(3-hydroxy-1-adamantyl)ethoxy]ethyl]phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-[1,1-bis[2-(4-hydroxy-1-adamantyl)ethoxy]ethyl]phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-[1,1-bis[2-(4-oxo-1-adamantyl)ethoxy]ethyl]phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[4-[phenyl-[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]ethanesulfonate.

Molecular Properties

• Compound Name: 2-[4-[[4-[1,1-bis[2-(3-hydroxy-1-adamantyl)ethoxy]ethyl]phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-[1,1-bis[2-(4-hydroxy-1-adamantyl)ethoxy]ethyl]phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-[1,1-bis[2-(4-oxo-1-adamantyl)ethoxy]ethyl]phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[4-[phenyl-[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]ethanesulfonate
• PubChem CID: 157105077
• Molecular Formula: C203H238F10O38S10
• Molecular Weight: 3796.75 g/mol
• Exact Mass: 3793.37
• IUPAC Name: 2-[4-[[4-[1,1-bis[2-(3-hydroxy-1-adamantyl)ethoxy]ethyl]phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-[1,1-bis[2-(4-hydroxy-1-adamantyl)ethoxy]ethyl]phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-[1,1-bis[2-(4-oxo-1-adamantyl)ethoxy]ethyl]phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[4-[phenyl-[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]ethanesulfonate
• SMILES: CC(Oc1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(OCCC34CC5CC(C3)C(=O)C(C5)C4)OCCC34CC5CC(C3)C(=O)C(C5)C4)cc2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(OCCC34CC5CC(C3)C(O)C(C5)C4)OCCC34CC5CC(C3)C(O)C(C5)C4)cc2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(OCCC34CC5CC(CC(O)(C5)C3)C4)OCCC34CC5CC(CC(O)(C5)C3)C4)cc2)cc1)C(F)(F)S(=O)(=O)[O-].CC1(C)COC(C)(c2ccc([S+](c3ccccc3)c3ccc(OC(=O)C(F)(F)S(=O)(=O)[O-])cc3)cc2)O1.CC1(c2ccc([S+](c3ccccc3)c3ccc(OC(=O)C(F)(F)S(=O)(=O)[O-])cc3)cc2)OCCO1
• InChI: InChI=1S/2C51H66F2O8S2.C51H62F2O8S2.C26H24F2O7S2.C24H20F2O7S2/c1-34(51(52,53)63(56,57)58)61-41-10-16-44(17-11-41)62(42-12-6-39(7-13-42)45(2,3)4)43-14-8-40(9-15-43)46(5,59-20-18-47-24-35-22-36(25-47)29-49(54,28-35)32-47)60-21-19-48-26-37-23-38(27-48)31-50(55,30-37)33-48;2*1-32(51(52,53)63(56,57)58)61-41-10-16-44(17-11-41)62(42-12-6-39(7-13-42)47(2,3)4)43-14-8-40(9-15-43)48(5,59-20-18-49-26-33-22-35(28-49)45(54)36(23-33)29-49)60-21-19-50-27-34-24-37(30-50)46(55)38(25-34)31-50;1-24(2)17-33-25(3,35-24)18-9-13-21(14-10-18)36(20-7-5-4-6-8-20)22-15-11-19(12-16-22)34-23(29)26(27,28)37(30,31)32;1-23(31-15-16-32-23)17-7-11-20(12-8-17)34(19-5-3-2-4-6-19)21-13-9-18(10-14-21)33-22(27)24(25,26)35(28,29)30/h6-17,34-38,54-55H,18-33H2,1-5H3;6-17,32-38,45-46,54-55H,18-31H2,1-5H3;6-17,32-38H,18-31H2,1-5H3;4-16H,17H2,1-3H3;2-14H,15-16H2,1H3
• InChIKey: AGEZAJBPFWJTGG-UHFFFAOYSA-N
• XLogP: 40.61
• TPSA: 573.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 38
• Rotatable Bonds: 62
• Heavy Atoms: 261
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3796.75
LogP ≤ 5	40.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	38

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[1,1-bis[2-(3-hydroxy-1-adamantyl)ethoxy]ethyl]phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-[1,1-bis[2-(4-hydroxy-1-adamantyl)ethoxy]ethyl]phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-[1,1-bis[2-(4-oxo-1-adamantyl)ethoxy]ethyl]phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[4-[phenyl-[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]ethanesulfonate?

The IUPAC name of 2-[4-[[4-[1,1-bis[2-(3-hydroxy-1-adamantyl)ethoxy]ethyl]phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-[1,1-bis[2-(4-hydroxy-1-adamantyl)ethoxy]ethyl]phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-[1,1-bis[2-(4-oxo-1-adamantyl)ethoxy]ethyl]phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[4-[phenyl-[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]ethanesulfonate (CID 157105077) is 2-[4-[[4-[1,1-bis[2-(3-hydroxy-1-adamantyl)ethoxy]ethyl]phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-[1,1-bis[2-(4-hydroxy-1-adamantyl)ethoxy]ethyl]phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-[1,1-bis[2-(4-oxo-1-adamantyl)ethoxy]ethyl]phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[4-[phenyl-[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]ethanesulfonate.

What is the SMILES notation for 2-[4-[[4-[1,1-bis[2-(3-hydroxy-1-adamantyl)ethoxy]ethyl]phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-[1,1-bis[2-(4-hydroxy-1-adamantyl)ethoxy]ethyl]phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-[1,1-bis[2-(4-oxo-1-adamantyl)ethoxy]ethyl]phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[4-[phenyl-[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]ethanesulfonate?

The canonical SMILES for 2-[4-[[4-[1,1-bis[2-(3-hydroxy-1-adamantyl)ethoxy]ethyl]phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-[1,1-bis[2-(4-hydroxy-1-adamantyl)ethoxy]ethyl]phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-[1,1-bis[2-(4-oxo-1-adamantyl)ethoxy]ethyl]phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[4-[phenyl-[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]ethanesulfonate is CC(Oc1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(OCCC34CC5CC(C3)C(=O)C(C5)C4)OCCC34CC5CC(C3)C(=O)C(C5)C4)cc2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(OCCC34CC5CC(C3)C(O)C(C5)C4)OCCC34CC5CC(C3)C(O)C(C5)C4)cc2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(OCCC34CC5CC(CC(O)(C5)C3)C4)OCCC34CC5CC(CC(O)(C5)C3)C4)cc2)cc1)C(F)(F)S(=O)(=O)[O-].CC1(C)COC(C)(c2ccc([S+](c3ccccc3)c3ccc(OC(=O)C(F)(F)S(=O)(=O)[O-])cc3)cc2)O1.CC1(c2ccc([S+](c3ccccc3)c3ccc(OC(=O)C(F)(F)S(=O)(=O)[O-])cc3)cc2)OCCO1.

What is the InChIKey of 2-[4-[[4-[1,1-bis[2-(3-hydroxy-1-adamantyl)ethoxy]ethyl]phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-[1,1-bis[2-(4-hydroxy-1-adamantyl)ethoxy]ethyl]phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-[1,1-bis[2-(4-oxo-1-adamantyl)ethoxy]ethyl]phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[4-[phenyl-[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]ethanesulfonate?

The InChIKey is AGEZAJBPFWJTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C51H66F2O8S2.C51H62F2O8S2.C26H24F2O7S2.C24H20F2O7S2/c1-34(51(52,53)63(56,57)58)61-41-10-16-44(17-11-41)62(42-12-6-39(7-13-42)45(2,3)4)43-14-8-40(9-15-43)46(5,59-20-18-47-24-35-22-36(25-47)29-49(54,28-35)32-47)60-21-19-48-26-37-23-38(27-48)31-50(55,30-37)33-48;2*1-32(51(52,53)63(56,57)58)61-41-10-16-44(17-11-41)62(42-12-6-39(7-13-42)47(2,3)4)43-14-8-40(9-15-43)48(5,59-20-18-49-26-33-22-35(28-49)45(54)36(23-33)29-49)60-21-19-50-27-34-24-37(30-50)46(55)38(25-34)31-50;1-24(2)17-33-25(3,35-24)18-9-13-21(14-10-18)36(20-7-5-4-6-8-20)22-15-11-19(12-16-22)34-23(29)26(27,28)37(30,31)32;1-23(31-15-16-32-23)17-7-11-20(12-8-17)34(19-5-3-2-4-6-19)21-13-9-18(10-14-21)33-22(27)24(25,26)35(28,29)30/h6-17,34-38,54-55H,18-33H2,1-5H3;6-17,32-38,45-46,54-55H,18-31H2,1-5H3;6-17,32-38H,18-31H2,1-5H3;4-16H,17H2,1-3H3;2-14H,15-16H2,1H3.

What are the key properties of 2-[4-[[4-[1,1-bis[2-(3-hydroxy-1-adamantyl)ethoxy]ethyl]phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-[1,1-bis[2-(4-hydroxy-1-adamantyl)ethoxy]ethyl]phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-[1,1-bis[2-(4-oxo-1-adamantyl)ethoxy]ethyl]phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[4-[phenyl-[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]ethanesulfonate?

2-[4-[[4-[1,1-bis[2-(3-hydroxy-1-adamantyl)ethoxy]ethyl]phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-[1,1-bis[2-(4-hydroxy-1-adamantyl)ethoxy]ethyl]phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-[1,1-bis[2-(4-oxo-1-adamantyl)ethoxy]ethyl]phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[4-[phenyl-[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]ethanesulfonate has a molecular weight of 3796.75 g/mol, XLogP of 40.61, 62 rotatable bonds, 4 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[1,1-bis[2-(3-hydroxy-1-adamantyl)ethoxy]ethyl]phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-[1,1-bis[2-(4-hydroxy-1-adamantyl)ethoxy]ethyl]phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-[1,1-bis[2-(4-oxo-1-adamantyl)ethoxy]ethyl]phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[4-[phenyl-[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]ethanesulfonate is sourced from PubChem (CID 157105077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).