1,1-difluoro-2-oxo-2-[[5-oxo-9-[2,4,6-tris(trifluoromethyl)phenoxy]carbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid

C20H11F11O9S — CID 167058096

IUPAC1,1-difluoro-2-oxo-2-[[5-oxo-9-[2,4,6-tris(trifluoromethyl)phenoxy]carbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid
SMILESO=C1OC2C3CC(C2OC(=O)C(F)(F)S(=O)(=O)O)C(C(=O)Oc2c(C(F)(F)F)cc(C(F)(F)F)cc2C(F)(F)F)C13
InChIInChI=1S/C20H11F11O9S/c21-17(22,23)4-1-7(18(24,25)26)13(8(2-4)19(27,28)29)39-15(33)10-6-3-5-9(10)14(32)38-11(5)12(6)40-16(34)20(30,31)41(35,36)37/h1-2,5-6,9-12H,3H2,(H,35,36,37)
InChIKeyKAPNFDDECXJZGJ-UHFFFAOYSA-N
MW636.34 g/mol
LogP3.85
Rot. Bonds5

About 1,1-difluoro-2-oxo-2-[[5-oxo-9-[2,4,6-tris(trifluoromethyl)phenoxy]carbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid

1,1-difluoro-2-oxo-2-[[5-oxo-9-[2,4,6-tris(trifluoromethyl)phenoxy]carbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid (PubChem CID 167058096) has the molecular formula C20H11F11O9S and a molecular weight of 636.34 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-[[5-oxo-9-[2,4,6-tris(trifluoromethyl)phenoxy]carbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-[[5-oxo-9-[2,4,6-tris(trifluoromethyl)phenoxy]carbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid
PubChem CID167058096
Molecular FormulaC20H11F11O9S
Molecular Weight636.34 g/mol
Exact Mass635.99
IUPAC Name1,1-difluoro-2-oxo-2-[[5-oxo-9-[2,4,6-tris(trifluoromethyl)phenoxy]carbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid
SMILESO=C1OC2C3CC(C2OC(=O)C(F)(F)S(=O)(=O)O)C(C(=O)Oc2c(C(F)(F)F)cc(C(F)(F)F)cc2C(F)(F)F)C13
InChIInChI=1S/C20H11F11O9S/c21-17(22,23)4-1-7(18(24,25)26)13(8(2-4)19(27,28)29)39-15(33)10-6-3-5-9(10)14(32)38-11(5)12(6)40-16(34)20(30,31)41(35,36)37/h1-2,5-6,9-12H,3H2,(H,35,36,37)
InChIKeyKAPNFDDECXJZGJ-UHFFFAOYSA-N
XLogP3.85
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.34
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-oxo-2-[[5-oxo-9-[2,4,6-tris(trifluoromethyl)phenoxy]carbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-oxo-2-[[5-oxo-9-[2,4,6-tris(trifluoromethyl)phenoxy]carbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid (CID 167058096) is 1,1-difluoro-2-oxo-2-[[5-oxo-9-[2,4,6-tris(trifluoromethyl)phenoxy]carbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-[[5-oxo-9-[2,4,6-tris(trifluoromethyl)phenoxy]carbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-oxo-2-[[5-oxo-9-[2,4,6-tris(trifluoromethyl)phenoxy]carbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid is O=C1OC2C3CC(C2OC(=O)C(F)(F)S(=O)(=O)O)C(C(=O)Oc2c(C(F)(F)F)cc(C(F)(F)F)cc2C(F)(F)F)C13.
What is the InChIKey of 1,1-difluoro-2-oxo-2-[[5-oxo-9-[2,4,6-tris(trifluoromethyl)phenoxy]carbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid?
The InChIKey is KAPNFDDECXJZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F11O9S/c21-17(22,23)4-1-7(18(24,25)26)13(8(2-4)19(27,28)29)39-15(33)10-6-3-5-9(10)14(32)38-11(5)12(6)40-16(34)20(30,31)41(35,36)37/h1-2,5-6,9-12H,3H2,(H,35,36,37).
What are the key properties of 1,1-difluoro-2-oxo-2-[[5-oxo-9-[2,4,6-tris(trifluoromethyl)phenoxy]carbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid?
1,1-difluoro-2-oxo-2-[[5-oxo-9-[2,4,6-tris(trifluoromethyl)phenoxy]carbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid has a molecular weight of 636.34 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-oxo-2-[[5-oxo-9-[2,4,6-tris(trifluoromethyl)phenoxy]carbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid is sourced from PubChem (CID 167058096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).