1,1,2,2,3,3-hexafluoro-3-(4-methoxycarbonylphenoxy)sulfonylpropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-phenoxysulfonylpropane-1-sulfonic acid;1,1,1,2,2,3,3,4,4-nonafluoro-4-oxidoperoxysulfanylbutane;phenylsulfanium;1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonic acid

C52H43F30O21S10+3 — CID 158125414

About 1,1,2,2,3,3-hexafluoro-3-(4-methoxycarbonylphenoxy)sulfonylpropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-phenoxysulfonylpropane-1-sulfonic acid;1,1,1,2,2,3,3,4,4-nonafluoro-4-oxidoperoxysulfanylbutane;phenylsulfanium;1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonic acid

1,1,2,2,3,3-hexafluoro-3-(4-methoxycarbonylphenoxy)sulfonylpropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-phenoxysulfonylpropane-1-sulfonic acid;1,1,1,2,2,3,3,4,4-nonafluoro-4-oxidoperoxysulfanylbutane;phenylsulfanium;1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonic acid (PubChem CID 158125414) has the molecular formula C52H43F30O21S10+3 and a molecular weight of 1894.51 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-(4-methoxycarbonylphenoxy)sulfonylpropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-phenoxysulfonylpropane-1-sulfonic acid;1,1,1,2,2,3,3,4,4-nonafluoro-4-oxidoperoxysulfanylbutane;phenylsulfanium;1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonic acid.

Molecular Properties

• Compound Name: 1,1,2,2,3,3-hexafluoro-3-(4-methoxycarbonylphenoxy)sulfonylpropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-phenoxysulfonylpropane-1-sulfonic acid;1,1,1,2,2,3,3,4,4-nonafluoro-4-oxidoperoxysulfanylbutane;phenylsulfanium;1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonic acid
• PubChem CID: 158125414
• Molecular Formula: C52H43F30O21S10+3
• Molecular Weight: 1894.51 g/mol
• Exact Mass: 1892.90
• IUPAC Name: 1,1,2,2,3,3-hexafluoro-3-(4-methoxycarbonylphenoxy)sulfonylpropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-phenoxysulfonylpropane-1-sulfonic acid;1,1,1,2,2,3,3,4,4-nonafluoro-4-oxidoperoxysulfanylbutane;phenylsulfanium;1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonic acid
• SMILES: COC(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1ccccc1.O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F.[O-]OOSC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[SH2+]c1ccccc1.[SH2+]c1ccccc1.[SH2+]c1ccccc1.[SH2+]c1ccccc1
• InChI: InChI=1S/C11H8F6O8S2.C9H6F6O6S2.4C6H6S.C4HF9O4S.C4HF9O3S/c1-24-8(18)6-2-4-7(5-3-6)25-27(22,23)11(16,17)9(12,13)10(14,15)26(19,20)21;10-7(11,8(12,13)22(16,17)18)9(14,15)23(19,20)21-6-4-2-1-3-5-6;4*7-6-4-2-1-3-5-6;5-1(6,7)2(8,9)17-3(10,11)4(12,13)18(14,15)16;5-1(6,3(9,10)11)2(7,8)4(12,13)17-16-15-14/h2-5H,1H3,(H,19,20,21);1-5H,(H,16,17,18);4*1-5,7H;(H,14,15,16);14H/p+3
• InChIKey: FSCLEKWDJUBBNR-UHFFFAOYSA-Q
• XLogP: 12.74
• TPSA: 326.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1894.51
LogP ≤ 5	12.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluoro-3-(4-methoxycarbonylphenoxy)sulfonylpropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-phenoxysulfonylpropane-1-sulfonic acid;1,1,1,2,2,3,3,4,4-nonafluoro-4-oxidoperoxysulfanylbutane;phenylsulfanium;1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonic acid?

The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-(4-methoxycarbonylphenoxy)sulfonylpropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-phenoxysulfonylpropane-1-sulfonic acid;1,1,1,2,2,3,3,4,4-nonafluoro-4-oxidoperoxysulfanylbutane;phenylsulfanium;1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonic acid (CID 158125414) is 1,1,2,2,3,3-hexafluoro-3-(4-methoxycarbonylphenoxy)sulfonylpropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-phenoxysulfonylpropane-1-sulfonic acid;1,1,1,2,2,3,3,4,4-nonafluoro-4-oxidoperoxysulfanylbutane;phenylsulfanium;1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonic acid.

What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-3-(4-methoxycarbonylphenoxy)sulfonylpropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-phenoxysulfonylpropane-1-sulfonic acid;1,1,1,2,2,3,3,4,4-nonafluoro-4-oxidoperoxysulfanylbutane;phenylsulfanium;1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonic acid?

The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-(4-methoxycarbonylphenoxy)sulfonylpropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-phenoxysulfonylpropane-1-sulfonic acid;1,1,1,2,2,3,3,4,4-nonafluoro-4-oxidoperoxysulfanylbutane;phenylsulfanium;1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonic acid is COC(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1ccccc1.O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F.[O-]OOSC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[SH2+]c1ccccc1.[SH2+]c1ccccc1.[SH2+]c1ccccc1.[SH2+]c1ccccc1.

What is the InChIKey of 1,1,2,2,3,3-hexafluoro-3-(4-methoxycarbonylphenoxy)sulfonylpropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-phenoxysulfonylpropane-1-sulfonic acid;1,1,1,2,2,3,3,4,4-nonafluoro-4-oxidoperoxysulfanylbutane;phenylsulfanium;1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonic acid?

The InChIKey is FSCLEKWDJUBBNR-UHFFFAOYSA-Q. The full InChI is InChI=1S/C11H8F6O8S2.C9H6F6O6S2.4C6H6S.C4HF9O4S.C4HF9O3S/c1-24-8(18)6-2-4-7(5-3-6)25-27(22,23)11(16,17)9(12,13)10(14,15)26(19,20)21;10-7(11,8(12,13)22(16,17)18)9(14,15)23(19,20)21-6-4-2-1-3-5-6;4*7-6-4-2-1-3-5-6;5-1(6,7)2(8,9)17-3(10,11)4(12,13)18(14,15)16;5-1(6,3(9,10)11)2(7,8)4(12,13)17-16-15-14/h2-5H,1H3,(H,19,20,21);1-5H,(H,16,17,18);4*1-5,7H;(H,14,15,16);14H/p+3.

What are the key properties of 1,1,2,2,3,3-hexafluoro-3-(4-methoxycarbonylphenoxy)sulfonylpropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-phenoxysulfonylpropane-1-sulfonic acid;1,1,1,2,2,3,3,4,4-nonafluoro-4-oxidoperoxysulfanylbutane;phenylsulfanium;1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonic acid?

1,1,2,2,3,3-hexafluoro-3-(4-methoxycarbonylphenoxy)sulfonylpropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-phenoxysulfonylpropane-1-sulfonic acid;1,1,1,2,2,3,3,4,4-nonafluoro-4-oxidoperoxysulfanylbutane;phenylsulfanium;1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonic acid has a molecular weight of 1894.51 g/mol, XLogP of 12.74, 22 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,2,2,3,3-hexafluoro-3-(4-methoxycarbonylphenoxy)sulfonylpropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-phenoxysulfonylpropane-1-sulfonic acid;1,1,1,2,2,3,3,4,4-nonafluoro-4-oxidoperoxysulfanylbutane;phenylsulfanium;1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonic acid is sourced from PubChem (CID 158125414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).