1,1-difluoro-2-[[9-[4-hydroxy-3,5-bis(trifluoromethyl)phenoxy]carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid

C19H12F8O10S — CID 167058110

About 1,1-difluoro-2-[[9-[4-hydroxy-3,5-bis(trifluoromethyl)phenoxy]carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid

1,1-difluoro-2-[[9-[4-hydroxy-3,5-bis(trifluoromethyl)phenoxy]carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid (PubChem CID 167058110) has the molecular formula C19H12F8O10S and a molecular weight of 584.35 g/mol. Its IUPAC name is 1,1-difluoro-2-[[9-[4-hydroxy-3,5-bis(trifluoromethyl)phenoxy]carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid.

Molecular Properties

• Compound Name: 1,1-difluoro-2-[[9-[4-hydroxy-3,5-bis(trifluoromethyl)phenoxy]carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid
• PubChem CID: 167058110
• Molecular Formula: C19H12F8O10S
• Molecular Weight: 584.35 g/mol
• Exact Mass: 584.00
• IUPAC Name: 1,1-difluoro-2-[[9-[4-hydroxy-3,5-bis(trifluoromethyl)phenoxy]carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid
• SMILES: O=C1OC2C3CC(C2OC(=O)C(F)(F)S(=O)(=O)O)C(C(=O)Oc2cc(C(F)(F)F)c(O)c(C(F)(F)F)c2)C13
• InChI: InChI=1S/C19H12F8O10S/c20-17(21,22)7-1-4(2-8(11(7)28)18(23,24)25)35-14(29)9-6-3-5-10(9)15(30)36-12(5)13(6)37-16(31)19(26,27)38(32,33)34/h1-2,5-6,9-10,12-13,28H,3H2,(H,32,33,34)
• InChIKey: VRRCBZSNZJIYAI-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 153.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.35
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[[9-[4-hydroxy-3,5-bis(trifluoromethyl)phenoxy]carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid?

The IUPAC name of 1,1-difluoro-2-[[9-[4-hydroxy-3,5-bis(trifluoromethyl)phenoxy]carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid (CID 167058110) is 1,1-difluoro-2-[[9-[4-hydroxy-3,5-bis(trifluoromethyl)phenoxy]carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid.

What is the SMILES notation for 1,1-difluoro-2-[[9-[4-hydroxy-3,5-bis(trifluoromethyl)phenoxy]carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid?

The canonical SMILES for 1,1-difluoro-2-[[9-[4-hydroxy-3,5-bis(trifluoromethyl)phenoxy]carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid is O=C1OC2C3CC(C2OC(=O)C(F)(F)S(=O)(=O)O)C(C(=O)Oc2cc(C(F)(F)F)c(O)c(C(F)(F)F)c2)C13.

What is the InChIKey of 1,1-difluoro-2-[[9-[4-hydroxy-3,5-bis(trifluoromethyl)phenoxy]carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid?

The InChIKey is VRRCBZSNZJIYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F8O10S/c20-17(21,22)7-1-4(2-8(11(7)28)18(23,24)25)35-14(29)9-6-3-5-10(9)15(30)36-12(5)13(6)37-16(31)19(26,27)38(32,33)34/h1-2,5-6,9-10,12-13,28H,3H2,(H,32,33,34).

What are the key properties of 1,1-difluoro-2-[[9-[4-hydroxy-3,5-bis(trifluoromethyl)phenoxy]carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid?

1,1-difluoro-2-[[9-[4-hydroxy-3,5-bis(trifluoromethyl)phenoxy]carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid has a molecular weight of 584.35 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-[[9-[4-hydroxy-3,5-bis(trifluoromethyl)phenoxy]carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 167058110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).