2-[4-bis(4-butoxyphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis(3,5-dimethylphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-cyclopentyloxyphenyl)-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[(4-pentoxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonio]phenoxy]propane-1-sulfonate

C129H133F13O25S10 — CID 160507781

About 2-[4-bis(4-butoxyphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis(3,5-dimethylphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-cyclopentyloxyphenyl)-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[(4-pentoxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonio]phenoxy]propane-1-sulfonate

2-[4-bis(4-butoxyphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis(3,5-dimethylphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-cyclopentyloxyphenyl)-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[(4-pentoxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonio]phenoxy]propane-1-sulfonate (PubChem CID 160507781) has the molecular formula C129H133F13O25S10 and a molecular weight of 2651.10 g/mol. Its IUPAC name is 2-[4-bis(4-butoxyphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis(3,5-dimethylphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-cyclopentyloxyphenyl)-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[(4-pentoxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonio]phenoxy]propane-1-sulfonate.

Molecular Properties

• Compound Name: 2-[4-bis(4-butoxyphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis(3,5-dimethylphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-cyclopentyloxyphenyl)-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[(4-pentoxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonio]phenoxy]propane-1-sulfonate
• PubChem CID: 160507781
• Molecular Formula: C129H133F13O25S10
• Molecular Weight: 2651.10 g/mol
• Exact Mass: 2648.61
• IUPAC Name: 2-[4-bis(4-butoxyphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis(3,5-dimethylphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-cyclopentyloxyphenyl)-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[(4-pentoxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonio]phenoxy]propane-1-sulfonate
• SMILES: CC(Oc1ccc([S+](c2ccccc2)c2ccc(OC3CCCC3)cc2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccccc2)c2ccc(OCC(F)(F)F)cc2)cc1)C(F)(F)S(=O)(=O)[O-].CCCCCOc1ccc([S+](c2ccccc2)c2ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc2)cc1.CCCCOc1ccc([S+](c2ccc(OCCCC)cc2)c2ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc2)cc1.Cc1cc(C)cc([S+](c2ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc2)c2cc(C)cc(C)c2)c1
• InChI: InChI=1S/C29H34F2O6S2.C26H26F2O5S2.C26H28F2O5S2.C25H26F2O4S2.C23H19F5O5S2/c1-4-6-20-35-23-8-14-26(15-9-23)38(27-16-10-24(11-17-27)36-21-7-5-2)28-18-12-25(13-19-28)37-22(3)29(30,31)39(32,33)34;1-19(26(27,28)35(29,30)31)32-21-11-15-24(16-12-21)34(23-9-3-2-4-10-23)25-17-13-22(14-18-25)33-20-7-5-6-8-20;1-3-4-8-19-32-21-11-15-24(16-12-21)34(23-9-6-5-7-10-23)25-17-13-22(14-18-25)33-20(2)26(27,28)35(29,30)31;1-16-10-17(2)13-23(12-16)32(24-14-18(3)11-19(4)15-24)22-8-6-21(7-9-22)31-20(5)25(26,27)33(28,29)30;1-16(23(27,28)35(29,30)31)33-18-9-13-21(14-10-18)34(19-5-3-2-4-6-19)20-11-7-17(8-12-20)32-15-22(24,25)26/h8-19,22H,4-7,20-21H2,1-3H3;2-4,9-20H,5-8H2,1H3;5-7,9-18,20H,3-4,8,19H2,1-2H3;6-15,20H,1-5H3;2-14,16H,15H2,1H3
• InChIKey: QSQHHNYRUNBGKR-UHFFFAOYSA-N
• XLogP: 30.86
• TPSA: 378.30 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 52
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2651.10
LogP ≤ 5	30.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-butoxyphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis(3,5-dimethylphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-cyclopentyloxyphenyl)-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[(4-pentoxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonio]phenoxy]propane-1-sulfonate?

The IUPAC name of 2-[4-bis(4-butoxyphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis(3,5-dimethylphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-cyclopentyloxyphenyl)-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[(4-pentoxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonio]phenoxy]propane-1-sulfonate (CID 160507781) is 2-[4-bis(4-butoxyphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis(3,5-dimethylphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-cyclopentyloxyphenyl)-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[(4-pentoxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonio]phenoxy]propane-1-sulfonate.

What is the SMILES notation for 2-[4-bis(4-butoxyphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis(3,5-dimethylphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-cyclopentyloxyphenyl)-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[(4-pentoxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonio]phenoxy]propane-1-sulfonate?

The canonical SMILES for 2-[4-bis(4-butoxyphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis(3,5-dimethylphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-cyclopentyloxyphenyl)-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[(4-pentoxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonio]phenoxy]propane-1-sulfonate is CC(Oc1ccc([S+](c2ccccc2)c2ccc(OC3CCCC3)cc2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccccc2)c2ccc(OCC(F)(F)F)cc2)cc1)C(F)(F)S(=O)(=O)[O-].CCCCCOc1ccc([S+](c2ccccc2)c2ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc2)cc1.CCCCOc1ccc([S+](c2ccc(OCCCC)cc2)c2ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc2)cc1.Cc1cc(C)cc([S+](c2ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc2)c2cc(C)cc(C)c2)c1.

What is the InChIKey of 2-[4-bis(4-butoxyphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis(3,5-dimethylphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-cyclopentyloxyphenyl)-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[(4-pentoxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonio]phenoxy]propane-1-sulfonate?

The InChIKey is QSQHHNYRUNBGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2O6S2.C26H26F2O5S2.C26H28F2O5S2.C25H26F2O4S2.C23H19F5O5S2/c1-4-6-20-35-23-8-14-26(15-9-23)38(27-16-10-24(11-17-27)36-21-7-5-2)28-18-12-25(13-19-28)37-22(3)29(30,31)39(32,33)34;1-19(26(27,28)35(29,30)31)32-21-11-15-24(16-12-21)34(23-9-3-2-4-10-23)25-17-13-22(14-18-25)33-20-7-5-6-8-20;1-3-4-8-19-32-21-11-15-24(16-12-21)34(23-9-6-5-7-10-23)25-17-13-22(14-18-25)33-20(2)26(27,28)35(29,30)31;1-16-10-17(2)13-23(12-16)32(24-14-18(3)11-19(4)15-24)22-8-6-21(7-9-22)31-20(5)25(26,27)33(28,29)30;1-16(23(27,28)35(29,30)31)33-18-9-13-21(14-10-18)34(19-5-3-2-4-6-19)20-11-7-17(8-12-20)32-15-22(24,25)26/h8-19,22H,4-7,20-21H2,1-3H3;2-4,9-20H,5-8H2,1H3;5-7,9-18,20H,3-4,8,19H2,1-2H3;6-15,20H,1-5H3;2-14,16H,15H2,1H3.

What are the key properties of 2-[4-bis(4-butoxyphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis(3,5-dimethylphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-cyclopentyloxyphenyl)-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[(4-pentoxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonio]phenoxy]propane-1-sulfonate?

2-[4-bis(4-butoxyphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis(3,5-dimethylphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-cyclopentyloxyphenyl)-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[(4-pentoxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonio]phenoxy]propane-1-sulfonate has a molecular weight of 2651.10 g/mol, XLogP of 30.86, 52 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bis(4-butoxyphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis(3,5-dimethylphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-cyclopentyloxyphenyl)-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[(4-pentoxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonio]phenoxy]propane-1-sulfonate is sourced from PubChem (CID 160507781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).