2-[[9-(2,4-diiodo-6-methylphenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid

C18H14F2I2O9S — CID 167058153

IUPAC2-[[9-(2,4-diiodo-6-methylphenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESCc1cc(I)cc(I)c1OC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C18H14F2I2O9S/c1-5-2-6(21)3-9(22)12(5)29-15(23)11-8-4-7-10(11)16(24)30-13(7)14(8)31-17(25)18(19,20)32(26,27)28/h2-3,7-8,10-11,13-14H,4H2,1H3,(H,26,27,28)
InChIKeyMEMXFYPZLULOLQ-UHFFFAOYSA-N
MW698.17 g/mol
LogP2.31
Rot. Bonds5

About 2-[[9-(2,4-diiodo-6-methylphenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid

2-[[9-(2,4-diiodo-6-methylphenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 167058153) has the molecular formula C18H14F2I2O9S and a molecular weight of 698.17 g/mol. Its IUPAC name is 2-[[9-(2,4-diiodo-6-methylphenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[[9-(2,4-diiodo-6-methylphenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
PubChem CID167058153
Molecular FormulaC18H14F2I2O9S
Molecular Weight698.17 g/mol
Exact Mass697.84
IUPAC Name2-[[9-(2,4-diiodo-6-methylphenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESCc1cc(I)cc(I)c1OC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C18H14F2I2O9S/c1-5-2-6(21)3-9(22)12(5)29-15(23)11-8-4-7-10(11)16(24)30-13(7)14(8)31-17(25)18(19,20)32(26,27)28/h2-3,7-8,10-11,13-14H,4H2,1H3,(H,26,27,28)
InChIKeyMEMXFYPZLULOLQ-UHFFFAOYSA-N
XLogP2.31
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500698.17
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[9-(2,4-diiodo-6-methylphenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[9-(2,4-diiodo-6-methylphenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The IUPAC name of 2-[[9-(2,4-diiodo-6-methylphenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid (CID 167058153) is 2-[[9-(2,4-diiodo-6-methylphenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[[9-(2,4-diiodo-6-methylphenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[[9-(2,4-diiodo-6-methylphenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid is Cc1cc(I)cc(I)c1OC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-[[9-(2,4-diiodo-6-methylphenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The InChIKey is MEMXFYPZLULOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2I2O9S/c1-5-2-6(21)3-9(22)12(5)29-15(23)11-8-4-7-10(11)16(24)30-13(7)14(8)31-17(25)18(19,20)32(26,27)28/h2-3,7-8,10-11,13-14H,4H2,1H3,(H,26,27,28).
What are the key properties of 2-[[9-(2,4-diiodo-6-methylphenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid?
2-[[9-(2,4-diiodo-6-methylphenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 698.17 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[9-(2,4-diiodo-6-methylphenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 167058153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).