4-(2,6-dicyclopentylphenyl)sulfonyl-2,3,5,6-tetrafluorobenzenesulfonic acid;4-[3,5-di(propan-2-yl)phenoxy]carbonyl-2,3,5,6-tetrafluorobenzenesulfonic acid;4-(4-ethenylphenoxy)carbonyl-2,3,5,6-tetrafluorobenzenesulfonic acid;2,3,5,6-tetrafluoro-4-[[2,4,6-tri(propan-2-yl)phenyl]methyl]benzenesulfonic acid;2,3,5,6-tetrafluoro-4-[2,4,6-tri(propan-2-yl)phenyl]sulfinylbenzenesulfonic acid

C99H98F20O22S7 — CID 159696336

About 4-(2,6-dicyclopentylphenyl)sulfonyl-2,3,5,6-tetrafluorobenzenesulfonic acid;4-[3,5-di(propan-2-yl)phenoxy]carbonyl-2,3,5,6-tetrafluorobenzenesulfonic acid;4-(4-ethenylphenoxy)carbonyl-2,3,5,6-tetrafluorobenzenesulfonic acid;2,3,5,6-tetrafluoro-4-[[2,4,6-tri(propan-2-yl)phenyl]methyl]benzenesulfonic acid;2,3,5,6-tetrafluoro-4-[2,4,6-tri(propan-2-yl)phenyl]sulfinylbenzenesulfonic acid

4-(2,6-dicyclopentylphenyl)sulfonyl-2,3,5,6-tetrafluorobenzenesulfonic acid;4-[3,5-di(propan-2-yl)phenoxy]carbonyl-2,3,5,6-tetrafluorobenzenesulfonic acid;4-(4-ethenylphenoxy)carbonyl-2,3,5,6-tetrafluorobenzenesulfonic acid;2,3,5,6-tetrafluoro-4-[[2,4,6-tri(propan-2-yl)phenyl]methyl]benzenesulfonic acid;2,3,5,6-tetrafluoro-4-[2,4,6-tri(propan-2-yl)phenyl]sulfinylbenzenesulfonic acid (PubChem CID 159696336) has the molecular formula C99H98F20O22S7 and a molecular weight of 2244.28 g/mol. Its IUPAC name is 4-(2,6-dicyclopentylphenyl)sulfonyl-2,3,5,6-tetrafluorobenzenesulfonic acid;4-[3,5-di(propan-2-yl)phenoxy]carbonyl-2,3,5,6-tetrafluorobenzenesulfonic acid;4-(4-ethenylphenoxy)carbonyl-2,3,5,6-tetrafluorobenzenesulfonic acid;2,3,5,6-tetrafluoro-4-[[2,4,6-tri(propan-2-yl)phenyl]methyl]benzenesulfonic acid;2,3,5,6-tetrafluoro-4-[2,4,6-tri(propan-2-yl)phenyl]sulfinylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 4-(2,6-dicyclopentylphenyl)sulfonyl-2,3,5,6-tetrafluorobenzenesulfonic acid;4-[3,5-di(propan-2-yl)phenoxy]carbonyl-2,3,5,6-tetrafluorobenzenesulfonic acid;4-(4-ethenylphenoxy)carbonyl-2,3,5,6-tetrafluorobenzenesulfonic acid;2,3,5,6-tetrafluoro-4-[[2,4,6-tri(propan-2-yl)phenyl]methyl]benzenesulfonic acid;2,3,5,6-tetrafluoro-4-[2,4,6-tri(propan-2-yl)phenyl]sulfinylbenzenesulfonic acid
• PubChem CID: 159696336
• Molecular Formula: C99H98F20O22S7
• Molecular Weight: 2244.28 g/mol
• Exact Mass: 2242.43
• IUPAC Name: 4-(2,6-dicyclopentylphenyl)sulfonyl-2,3,5,6-tetrafluorobenzenesulfonic acid;4-[3,5-di(propan-2-yl)phenoxy]carbonyl-2,3,5,6-tetrafluorobenzenesulfonic acid;4-(4-ethenylphenoxy)carbonyl-2,3,5,6-tetrafluorobenzenesulfonic acid;2,3,5,6-tetrafluoro-4-[[2,4,6-tri(propan-2-yl)phenyl]methyl]benzenesulfonic acid;2,3,5,6-tetrafluoro-4-[2,4,6-tri(propan-2-yl)phenyl]sulfinylbenzenesulfonic acid
• SMILES: C=Cc1ccc(OC(=O)c2c(F)c(F)c(S(=O)(=O)O)c(F)c2F)cc1.CC(C)c1cc(C(C)C)c(Cc2c(F)c(F)c(S(=O)(=O)O)c(F)c2F)c(C(C)C)c1.CC(C)c1cc(C(C)C)c(S(=O)c2c(F)c(F)c(S(=O)(=O)O)c(F)c2F)c(C(C)C)c1.CC(C)c1cc(OC(=O)c2c(F)c(F)c(S(=O)(=O)O)c(F)c2F)cc(C(C)C)c1.O=S(=O)(O)c1c(F)c(F)c(S(=O)(=O)c2c(C3CCCC3)cccc2C2CCCC2)c(F)c1F
• InChI: InChI=1S/C22H22F4O5S2.C22H26F4O3S.C21H24F4O4S2.C19H18F4O5S.C15H8F4O5S/c23-16-18(25)22(33(29,30)31)19(26)17(24)21(16)32(27,28)20-14(12-6-1-2-7-12)10-5-11-15(20)13-8-3-4-9-13;1-10(2)13-7-14(11(3)4)16(15(8-13)12(5)6)9-17-18(23)20(25)22(30(27,28)29)21(26)19(17)24;1-9(2)12-7-13(10(3)4)19(14(8-12)11(5)6)30(26)20-15(22)17(24)21(31(27,28)29)18(25)16(20)23;1-8(2)10-5-11(9(3)4)7-12(6-10)28-19(24)13-14(20)16(22)18(29(25,26)27)17(23)15(13)21;1-2-7-3-5-8(6-4-7)24-15(20)9-10(16)12(18)14(25(21,22)23)13(19)11(9)17/h5,10-13H,1-4,6-9H2,(H,29,30,31);7-8,10-12H,9H2,1-6H3,(H,27,28,29);7-11H,1-6H3,(H,27,28,29);5-9H,1-4H3,(H,25,26,27);2-6H,1H2,(H,21,22,23)
• InChIKey: MXBCGVNVEWHPEQ-UHFFFAOYSA-N
• XLogP: 26.42
• TPSA: 375.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2244.28
LogP ≤ 5	26.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dicyclopentylphenyl)sulfonyl-2,3,5,6-tetrafluorobenzenesulfonic acid;4-[3,5-di(propan-2-yl)phenoxy]carbonyl-2,3,5,6-tetrafluorobenzenesulfonic acid;4-(4-ethenylphenoxy)carbonyl-2,3,5,6-tetrafluorobenzenesulfonic acid;2,3,5,6-tetrafluoro-4-[[2,4,6-tri(propan-2-yl)phenyl]methyl]benzenesulfonic acid;2,3,5,6-tetrafluoro-4-[2,4,6-tri(propan-2-yl)phenyl]sulfinylbenzenesulfonic acid?

The IUPAC name of 4-(2,6-dicyclopentylphenyl)sulfonyl-2,3,5,6-tetrafluorobenzenesulfonic acid;4-[3,5-di(propan-2-yl)phenoxy]carbonyl-2,3,5,6-tetrafluorobenzenesulfonic acid;4-(4-ethenylphenoxy)carbonyl-2,3,5,6-tetrafluorobenzenesulfonic acid;2,3,5,6-tetrafluoro-4-[[2,4,6-tri(propan-2-yl)phenyl]methyl]benzenesulfonic acid;2,3,5,6-tetrafluoro-4-[2,4,6-tri(propan-2-yl)phenyl]sulfinylbenzenesulfonic acid (CID 159696336) is 4-(2,6-dicyclopentylphenyl)sulfonyl-2,3,5,6-tetrafluorobenzenesulfonic acid;4-[3,5-di(propan-2-yl)phenoxy]carbonyl-2,3,5,6-tetrafluorobenzenesulfonic acid;4-(4-ethenylphenoxy)carbonyl-2,3,5,6-tetrafluorobenzenesulfonic acid;2,3,5,6-tetrafluoro-4-[[2,4,6-tri(propan-2-yl)phenyl]methyl]benzenesulfonic acid;2,3,5,6-tetrafluoro-4-[2,4,6-tri(propan-2-yl)phenyl]sulfinylbenzenesulfonic acid.

What is the SMILES notation for 4-(2,6-dicyclopentylphenyl)sulfonyl-2,3,5,6-tetrafluorobenzenesulfonic acid;4-[3,5-di(propan-2-yl)phenoxy]carbonyl-2,3,5,6-tetrafluorobenzenesulfonic acid;4-(4-ethenylphenoxy)carbonyl-2,3,5,6-tetrafluorobenzenesulfonic acid;2,3,5,6-tetrafluoro-4-[[2,4,6-tri(propan-2-yl)phenyl]methyl]benzenesulfonic acid;2,3,5,6-tetrafluoro-4-[2,4,6-tri(propan-2-yl)phenyl]sulfinylbenzenesulfonic acid?

The canonical SMILES for 4-(2,6-dicyclopentylphenyl)sulfonyl-2,3,5,6-tetrafluorobenzenesulfonic acid;4-[3,5-di(propan-2-yl)phenoxy]carbonyl-2,3,5,6-tetrafluorobenzenesulfonic acid;4-(4-ethenylphenoxy)carbonyl-2,3,5,6-tetrafluorobenzenesulfonic acid;2,3,5,6-tetrafluoro-4-[[2,4,6-tri(propan-2-yl)phenyl]methyl]benzenesulfonic acid;2,3,5,6-tetrafluoro-4-[2,4,6-tri(propan-2-yl)phenyl]sulfinylbenzenesulfonic acid is C=Cc1ccc(OC(=O)c2c(F)c(F)c(S(=O)(=O)O)c(F)c2F)cc1.CC(C)c1cc(C(C)C)c(Cc2c(F)c(F)c(S(=O)(=O)O)c(F)c2F)c(C(C)C)c1.CC(C)c1cc(C(C)C)c(S(=O)c2c(F)c(F)c(S(=O)(=O)O)c(F)c2F)c(C(C)C)c1.CC(C)c1cc(OC(=O)c2c(F)c(F)c(S(=O)(=O)O)c(F)c2F)cc(C(C)C)c1.O=S(=O)(O)c1c(F)c(F)c(S(=O)(=O)c2c(C3CCCC3)cccc2C2CCCC2)c(F)c1F.

What is the InChIKey of 4-(2,6-dicyclopentylphenyl)sulfonyl-2,3,5,6-tetrafluorobenzenesulfonic acid;4-[3,5-di(propan-2-yl)phenoxy]carbonyl-2,3,5,6-tetrafluorobenzenesulfonic acid;4-(4-ethenylphenoxy)carbonyl-2,3,5,6-tetrafluorobenzenesulfonic acid;2,3,5,6-tetrafluoro-4-[[2,4,6-tri(propan-2-yl)phenyl]methyl]benzenesulfonic acid;2,3,5,6-tetrafluoro-4-[2,4,6-tri(propan-2-yl)phenyl]sulfinylbenzenesulfonic acid?

The InChIKey is MXBCGVNVEWHPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4O5S2.C22H26F4O3S.C21H24F4O4S2.C19H18F4O5S.C15H8F4O5S/c23-16-18(25)22(33(29,30)31)19(26)17(24)21(16)32(27,28)20-14(12-6-1-2-7-12)10-5-11-15(20)13-8-3-4-9-13;1-10(2)13-7-14(11(3)4)16(15(8-13)12(5)6)9-17-18(23)20(25)22(30(27,28)29)21(26)19(17)24;1-9(2)12-7-13(10(3)4)19(14(8-12)11(5)6)30(26)20-15(22)17(24)21(31(27,28)29)18(25)16(20)23;1-8(2)10-5-11(9(3)4)7-12(6-10)28-19(24)13-14(20)16(22)18(29(25,26)27)17(23)15(13)21;1-2-7-3-5-8(6-4-7)24-15(20)9-10(16)12(18)14(25(21,22)23)13(19)11(9)17/h5,10-13H,1-4,6-9H2,(H,29,30,31);7-8,10-12H,9H2,1-6H3,(H,27,28,29);7-11H,1-6H3,(H,27,28,29);5-9H,1-4H3,(H,25,26,27);2-6H,1H2,(H,21,22,23).

What are the key properties of 4-(2,6-dicyclopentylphenyl)sulfonyl-2,3,5,6-tetrafluorobenzenesulfonic acid;4-[3,5-di(propan-2-yl)phenoxy]carbonyl-2,3,5,6-tetrafluorobenzenesulfonic acid;4-(4-ethenylphenoxy)carbonyl-2,3,5,6-tetrafluorobenzenesulfonic acid;2,3,5,6-tetrafluoro-4-[[2,4,6-tri(propan-2-yl)phenyl]methyl]benzenesulfonic acid;2,3,5,6-tetrafluoro-4-[2,4,6-tri(propan-2-yl)phenyl]sulfinylbenzenesulfonic acid?

4-(2,6-dicyclopentylphenyl)sulfonyl-2,3,5,6-tetrafluorobenzenesulfonic acid;4-[3,5-di(propan-2-yl)phenoxy]carbonyl-2,3,5,6-tetrafluorobenzenesulfonic acid;4-(4-ethenylphenoxy)carbonyl-2,3,5,6-tetrafluorobenzenesulfonic acid;2,3,5,6-tetrafluoro-4-[[2,4,6-tri(propan-2-yl)phenyl]methyl]benzenesulfonic acid;2,3,5,6-tetrafluoro-4-[2,4,6-tri(propan-2-yl)phenyl]sulfinylbenzenesulfonic acid has a molecular weight of 2244.28 g/mol, XLogP of 26.42, 26 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,6-dicyclopentylphenyl)sulfonyl-2,3,5,6-tetrafluorobenzenesulfonic acid;4-[3,5-di(propan-2-yl)phenoxy]carbonyl-2,3,5,6-tetrafluorobenzenesulfonic acid;4-(4-ethenylphenoxy)carbonyl-2,3,5,6-tetrafluorobenzenesulfonic acid;2,3,5,6-tetrafluoro-4-[[2,4,6-tri(propan-2-yl)phenyl]methyl]benzenesulfonic acid;2,3,5,6-tetrafluoro-4-[2,4,6-tri(propan-2-yl)phenyl]sulfinylbenzenesulfonic acid is sourced from PubChem (CID 159696336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).