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

C18H15F2IO10S — CID 167058091

IUPAC1,1-difluoro-2-[[9-(4-hydroxy-2-iodo-6-methylphenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid
SMILESCc1cc(O)cc(I)c1OC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C18H15F2IO10S/c1-5-2-6(22)3-9(21)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/h2-3,7-8,10-11,13-14,22H,4H2,1H3,(H,26,27,28)
InChIKeyBKGZZZYLJXFULZ-UHFFFAOYSA-N
MW588.28 g/mol
LogP1.41
Rot. Bonds5

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

1,1-difluoro-2-[[9-(4-hydroxy-2-iodo-6-methylphenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid (PubChem CID 167058091) has the molecular formula C18H15F2IO10S and a molecular weight of 588.28 g/mol. Its IUPAC name is 1,1-difluoro-2-[[9-(4-hydroxy-2-iodo-6-methylphenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[[9-(4-hydroxy-2-iodo-6-methylphenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid
PubChem CID167058091
Molecular FormulaC18H15F2IO10S
Molecular Weight588.28 g/mol
Exact Mass587.94
IUPAC Name1,1-difluoro-2-[[9-(4-hydroxy-2-iodo-6-methylphenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid
SMILESCc1cc(O)cc(I)c1OC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C18H15F2IO10S/c1-5-2-6(22)3-9(21)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/h2-3,7-8,10-11,13-14,22H,4H2,1H3,(H,26,27,28)
InChIKeyBKGZZZYLJXFULZ-UHFFFAOYSA-N
XLogP1.41
TPSA153.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.28
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[[9-(4-hydroxy-2-iodo-6-methylphenoxy)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-2-iodo-6-methylphenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid (CID 167058091) is 1,1-difluoro-2-[[9-(4-hydroxy-2-iodo-6-methylphenoxy)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-2-iodo-6-methylphenoxy)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-2-iodo-6-methylphenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid is Cc1cc(O)cc(I)c1OC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-[[9-(4-hydroxy-2-iodo-6-methylphenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid?
The InChIKey is BKGZZZYLJXFULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2IO10S/c1-5-2-6(22)3-9(21)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/h2-3,7-8,10-11,13-14,22H,4H2,1H3,(H,26,27,28).
What are the key properties of 1,1-difluoro-2-[[9-(4-hydroxy-2-iodo-6-methylphenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid?
1,1-difluoro-2-[[9-(4-hydroxy-2-iodo-6-methylphenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid has a molecular weight of 588.28 g/mol, XLogP of 1.41, 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-2-iodo-6-methylphenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 167058091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).