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

C29H18F6O10S2 — CID 58711271

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-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]propan-2-yl]-2-hydroxybenzoyl]benzenesulfonic acid (PubChem CID 58711271) has the molecular formula C29H18F6O10S2 and a molecular weight of 704.58 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.

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
• PubChem CID: 58711271
• Molecular Formula: C29H18F6O10S2
• Molecular Weight: 704.58 g/mol
• Exact Mass: 704.02
• 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
• SMILES: 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
• InChI: InChI=1S/C29H18F6O10S2/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/h1-14,36-37,40H,(H,41,42,43)
• InChIKey: MSQRZWUJPSQDLY-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 167.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.58
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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?

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 (CID 58711271) 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.

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?

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 is 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.

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?

The InChIKey is MSQRZWUJPSQDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18F6O10S2/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/h1-14,36-37,40H,(H,41,42,43).

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-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]propan-2-yl]-2-hydroxybenzoyl]benzenesulfonic acid has a molecular weight of 704.58 g/mol, XLogP of 6.65, 10 rotatable bonds, 4 hydrogen bond donors, and 10 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 is sourced from PubChem (CID 58711271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).