1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene;4-[5-[2-(4-methoxy-3-phenylphenyl)propan-2-yl]-2-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]benzenesulfonic acid;sulfur trioxide

C70H58F6O14S4 — CID 123669521

About 1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene;4-[5-[2-(4-methoxy-3-phenylphenyl)propan-2-yl]-2-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]benzenesulfonic acid;sulfur trioxide

1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene;4-[5-[2-(4-methoxy-3-phenylphenyl)propan-2-yl]-2-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]benzenesulfonic acid;sulfur trioxide (PubChem CID 123669521) has the molecular formula C70H58F6O14S4 and a molecular weight of 1365.48 g/mol. Its IUPAC name is 1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene;4-[5-[2-(4-methoxy-3-phenylphenyl)propan-2-yl]-2-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]benzenesulfonic acid;sulfur trioxide.

Molecular Properties

• Compound Name: 1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene;4-[5-[2-(4-methoxy-3-phenylphenyl)propan-2-yl]-2-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]benzenesulfonic acid;sulfur trioxide
• PubChem CID: 123669521
• Molecular Formula: C70H58F6O14S4
• Molecular Weight: 1365.48 g/mol
• Exact Mass: 1364.26
• IUPAC Name: 1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene;4-[5-[2-(4-methoxy-3-phenylphenyl)propan-2-yl]-2-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]benzenesulfonic acid;sulfur trioxide
• SMILES: COc1ccc(C(C)(C)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C)cc4)cc3)c(-c3ccc(S(=O)(=O)O)cc3)c2)cc1-c1ccccc1.COc1ccc(C(c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1.O=S(=O)=O
• InChI: InChI=1S/C41H36O7S2.C29H22F6O4S.O3S/c1-28-10-18-34(19-11-28)49(42,43)35-22-16-33(17-23-35)48-40-25-15-32(27-38(40)30-12-20-36(21-13-30)50(44,45)46)41(2,3)31-14-24-39(47-4)37(26-31)29-8-6-5-7-9-29;1-19-3-15-25(16-4-19)40(36,37)26-17-13-24(14-18-26)39-23-11-7-21(8-12-23)27(28(30,31)32,29(33,34)35)20-5-9-22(38-2)10-6-20;1-4(2)3/h5-27H,1-4H3,(H,44,45,46);3-18H,1-2H3
• InChIKey: BJJGLHPDKNNNTO-UHFFFAOYSA-N
• XLogP: 16.57
• TPSA: 210.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1365.48
LogP ≤ 5	16.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene;4-[5-[2-(4-methoxy-3-phenylphenyl)propan-2-yl]-2-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]benzenesulfonic acid;sulfur trioxide?

The IUPAC name of 1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene;4-[5-[2-(4-methoxy-3-phenylphenyl)propan-2-yl]-2-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]benzenesulfonic acid;sulfur trioxide (CID 123669521) is 1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene;4-[5-[2-(4-methoxy-3-phenylphenyl)propan-2-yl]-2-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]benzenesulfonic acid;sulfur trioxide.

What is the SMILES notation for 1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene;4-[5-[2-(4-methoxy-3-phenylphenyl)propan-2-yl]-2-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]benzenesulfonic acid;sulfur trioxide?

The canonical SMILES for 1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene;4-[5-[2-(4-methoxy-3-phenylphenyl)propan-2-yl]-2-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]benzenesulfonic acid;sulfur trioxide is COc1ccc(C(C)(C)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C)cc4)cc3)c(-c3ccc(S(=O)(=O)O)cc3)c2)cc1-c1ccccc1.COc1ccc(C(c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1.O=S(=O)=O.

What is the InChIKey of 1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene;4-[5-[2-(4-methoxy-3-phenylphenyl)propan-2-yl]-2-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]benzenesulfonic acid;sulfur trioxide?

The InChIKey is BJJGLHPDKNNNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36O7S2.C29H22F6O4S.O3S/c1-28-10-18-34(19-11-28)49(42,43)35-22-16-33(17-23-35)48-40-25-15-32(27-38(40)30-12-20-36(21-13-30)50(44,45)46)41(2,3)31-14-24-39(47-4)37(26-31)29-8-6-5-7-9-29;1-19-3-15-25(16-4-19)40(36,37)26-17-13-24(14-18-26)39-23-11-7-21(8-12-23)27(28(30,31)32,29(33,34)35)20-5-9-22(38-2)10-6-20;1-4(2)3/h5-27H,1-4H3,(H,44,45,46);3-18H,1-2H3;.

What are the key properties of 1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene;4-[5-[2-(4-methoxy-3-phenylphenyl)propan-2-yl]-2-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]benzenesulfonic acid;sulfur trioxide?

1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene;4-[5-[2-(4-methoxy-3-phenylphenyl)propan-2-yl]-2-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]benzenesulfonic acid;sulfur trioxide has a molecular weight of 1365.48 g/mol, XLogP of 16.57, 17 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene;4-[5-[2-(4-methoxy-3-phenylphenyl)propan-2-yl]-2-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]benzenesulfonic acid;sulfur trioxide is sourced from PubChem (CID 123669521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).