3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]propan-2-yl]-2-hydroxybenzoyl]benzenesulfonic acid;3-[2-hydroxy-5-[4-hydroxy-3-[3-(trioxidanylsulfanyl)benzoyl]benzoyl]benzoyl]benzenesulfonic acid;3-[5-hydroxy-2-[4-hydroxy-2-[3-(trioxidanylsulfanyl)benzoyl]phenyl]sulfonylbenzoyl]benzenesulfonic acid

C82H54F6O33S7 — CID 159147708

About 3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]propan-2-yl]-2-hydroxybenzoyl]benzenesulfonic acid;3-[2-hydroxy-5-[4-hydroxy-3-[3-(trioxidanylsulfanyl)benzoyl]benzoyl]benzoyl]benzenesulfonic acid;3-[5-hydroxy-2-[4-hydroxy-2-[3-(trioxidanylsulfanyl)benzoyl]phenyl]sulfonylbenzoyl]benzenesulfonic acid

3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]propan-2-yl]-2-hydroxybenzoyl]benzenesulfonic acid;3-[2-hydroxy-5-[4-hydroxy-3-[3-(trioxidanylsulfanyl)benzoyl]benzoyl]benzoyl]benzenesulfonic acid;3-[5-hydroxy-2-[4-hydroxy-2-[3-(trioxidanylsulfanyl)benzoyl]phenyl]sulfonylbenzoyl]benzenesulfonic acid (PubChem CID 159147708) has the molecular formula C82H54F6O33S7 and a molecular weight of 1905.76 g/mol. Its IUPAC name is 3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]propan-2-yl]-2-hydroxybenzoyl]benzenesulfonic acid;3-[2-hydroxy-5-[4-hydroxy-3-[3-(trioxidanylsulfanyl)benzoyl]benzoyl]benzoyl]benzenesulfonic acid;3-[5-hydroxy-2-[4-hydroxy-2-[3-(trioxidanylsulfanyl)benzoyl]phenyl]sulfonylbenzoyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]propan-2-yl]-2-hydroxybenzoyl]benzenesulfonic acid;3-[2-hydroxy-5-[4-hydroxy-3-[3-(trioxidanylsulfanyl)benzoyl]benzoyl]benzoyl]benzenesulfonic acid;3-[5-hydroxy-2-[4-hydroxy-2-[3-(trioxidanylsulfanyl)benzoyl]phenyl]sulfonylbenzoyl]benzenesulfonic acid
• PubChem CID: 159147708
• Molecular Formula: C82H54F6O33S7
• Molecular Weight: 1905.76 g/mol
• Exact Mass: 1904.05
• IUPAC Name: 3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]propan-2-yl]-2-hydroxybenzoyl]benzenesulfonic acid;3-[2-hydroxy-5-[4-hydroxy-3-[3-(trioxidanylsulfanyl)benzoyl]benzoyl]benzoyl]benzenesulfonic acid;3-[5-hydroxy-2-[4-hydroxy-2-[3-(trioxidanylsulfanyl)benzoyl]phenyl]sulfonylbenzoyl]benzenesulfonic acid
• SMILES: O=C(c1ccc(O)c(C(=O)c2cccc(SOOO)c2)c1)c1ccc(O)c(C(=O)c2cccc(S(=O)(=O)O)c2)c1.O=C(c1cccc(SOOO)c1)c1cc(C(c2ccc(O)c(C(=O)c3cccc(S(=O)(=O)O)c3)c2)(C(F)(F)F)C(F)(F)F)ccc1O.O=C(c1cccc(SOOO)c1)c1cc(O)ccc1S(=O)(=O)c1ccc(O)cc1C(=O)c1cccc(S(=O)(=O)O)c1
• InChI: InChI=1S/C29H18F6O10S2.C27H18O11S2.C26H18O12S3/c30-28(31,32)27(29(33,34)35,17-7-9-23(36)21(13-17)25(38)15-3-1-5-19(11-15)46-45-44-40)18-8-10-24(37)22(14-18)26(39)16-4-2-6-20(12-16)47(41,42)43;28-23-9-7-17(13-21(23)26(31)15-3-1-5-19(11-15)39-38-37-33)25(30)18-8-10-24(29)22(14-18)27(32)16-4-2-6-20(12-16)40(34,35)36;27-17-7-9-23(21(13-17)25(29)15-3-1-5-19(11-15)39-38-37-31)40(32,33)24-10-8-18(28)14-22(24)26(30)16-4-2-6-20(12-16)41(34,35)36/h1-14,36-37,40H,(H,41,42,43);1-14,28-29,33H,(H,34,35,36);1-14,27-28,31H,(H,34,35,36)
• InChIKey: KIWYWTBGLRXPJB-UHFFFAOYSA-N
• XLogP: 15.18
• TPSA: 554.19 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 33
• Rotatable Bonds: 30
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1905.76
LogP ≤ 5	15.18
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]propan-2-yl]-2-hydroxybenzoyl]benzenesulfonic acid;3-[2-hydroxy-5-[4-hydroxy-3-[3-(trioxidanylsulfanyl)benzoyl]benzoyl]benzoyl]benzenesulfonic acid;3-[5-hydroxy-2-[4-hydroxy-2-[3-(trioxidanylsulfanyl)benzoyl]phenyl]sulfonylbenzoyl]benzenesulfonic acid?

The IUPAC name of 3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]propan-2-yl]-2-hydroxybenzoyl]benzenesulfonic acid;3-[2-hydroxy-5-[4-hydroxy-3-[3-(trioxidanylsulfanyl)benzoyl]benzoyl]benzoyl]benzenesulfonic acid;3-[5-hydroxy-2-[4-hydroxy-2-[3-(trioxidanylsulfanyl)benzoyl]phenyl]sulfonylbenzoyl]benzenesulfonic acid (CID 159147708) is 3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]propan-2-yl]-2-hydroxybenzoyl]benzenesulfonic acid;3-[2-hydroxy-5-[4-hydroxy-3-[3-(trioxidanylsulfanyl)benzoyl]benzoyl]benzoyl]benzenesulfonic acid;3-[5-hydroxy-2-[4-hydroxy-2-[3-(trioxidanylsulfanyl)benzoyl]phenyl]sulfonylbenzoyl]benzenesulfonic acid.

What is the SMILES notation for 3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]propan-2-yl]-2-hydroxybenzoyl]benzenesulfonic acid;3-[2-hydroxy-5-[4-hydroxy-3-[3-(trioxidanylsulfanyl)benzoyl]benzoyl]benzoyl]benzenesulfonic acid;3-[5-hydroxy-2-[4-hydroxy-2-[3-(trioxidanylsulfanyl)benzoyl]phenyl]sulfonylbenzoyl]benzenesulfonic acid?

The canonical SMILES for 3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]propan-2-yl]-2-hydroxybenzoyl]benzenesulfonic acid;3-[2-hydroxy-5-[4-hydroxy-3-[3-(trioxidanylsulfanyl)benzoyl]benzoyl]benzoyl]benzenesulfonic acid;3-[5-hydroxy-2-[4-hydroxy-2-[3-(trioxidanylsulfanyl)benzoyl]phenyl]sulfonylbenzoyl]benzenesulfonic acid is O=C(c1ccc(O)c(C(=O)c2cccc(SOOO)c2)c1)c1ccc(O)c(C(=O)c2cccc(S(=O)(=O)O)c2)c1.O=C(c1cccc(SOOO)c1)c1cc(C(c2ccc(O)c(C(=O)c3cccc(S(=O)(=O)O)c3)c2)(C(F)(F)F)C(F)(F)F)ccc1O.O=C(c1cccc(SOOO)c1)c1cc(O)ccc1S(=O)(=O)c1ccc(O)cc1C(=O)c1cccc(S(=O)(=O)O)c1.

What is the InChIKey of 3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]propan-2-yl]-2-hydroxybenzoyl]benzenesulfonic acid;3-[2-hydroxy-5-[4-hydroxy-3-[3-(trioxidanylsulfanyl)benzoyl]benzoyl]benzoyl]benzenesulfonic acid;3-[5-hydroxy-2-[4-hydroxy-2-[3-(trioxidanylsulfanyl)benzoyl]phenyl]sulfonylbenzoyl]benzenesulfonic acid?

The InChIKey is KIWYWTBGLRXPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18F6O10S2.C27H18O11S2.C26H18O12S3/c30-28(31,32)27(29(33,34)35,17-7-9-23(36)21(13-17)25(38)15-3-1-5-19(11-15)46-45-44-40)18-8-10-24(37)22(14-18)26(39)16-4-2-6-20(12-16)47(41,42)43;28-23-9-7-17(13-21(23)26(31)15-3-1-5-19(11-15)39-38-37-33)25(30)18-8-10-24(29)22(14-18)27(32)16-4-2-6-20(12-16)40(34,35)36;27-17-7-9-23(21(13-17)25(29)15-3-1-5-19(11-15)39-38-37-31)40(32,33)24-10-8-18(28)14-22(24)26(30)16-4-2-6-20(12-16)41(34,35)36/h1-14,36-37,40H,(H,41,42,43);1-14,28-29,33H,(H,34,35,36);1-14,27-28,31H,(H,34,35,36).

What are the key properties of 3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]propan-2-yl]-2-hydroxybenzoyl]benzenesulfonic acid;3-[2-hydroxy-5-[4-hydroxy-3-[3-(trioxidanylsulfanyl)benzoyl]benzoyl]benzoyl]benzenesulfonic acid;3-[5-hydroxy-2-[4-hydroxy-2-[3-(trioxidanylsulfanyl)benzoyl]phenyl]sulfonylbenzoyl]benzenesulfonic acid?

3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]propan-2-yl]-2-hydroxybenzoyl]benzenesulfonic acid;3-[2-hydroxy-5-[4-hydroxy-3-[3-(trioxidanylsulfanyl)benzoyl]benzoyl]benzoyl]benzenesulfonic acid;3-[5-hydroxy-2-[4-hydroxy-2-[3-(trioxidanylsulfanyl)benzoyl]phenyl]sulfonylbenzoyl]benzenesulfonic acid has a molecular weight of 1905.76 g/mol, XLogP of 15.18, 30 rotatable bonds, 12 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]propan-2-yl]-2-hydroxybenzoyl]benzenesulfonic acid;3-[2-hydroxy-5-[4-hydroxy-3-[3-(trioxidanylsulfanyl)benzoyl]benzoyl]benzoyl]benzenesulfonic acid;3-[5-hydroxy-2-[4-hydroxy-2-[3-(trioxidanylsulfanyl)benzoyl]phenyl]sulfonylbenzoyl]benzenesulfonic acid is sourced from PubChem (CID 159147708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).