3,3,3-trifluoro-2-[3-[hydroxy-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methoxy]-4-iodobenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid

C20H17F6IO9S — CID 138500321

IUPAC3,3,3-trifluoro-2-[3-[hydroxy-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methoxy]-4-iodobenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
SMILESO=C(OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)c1ccc(I)c(OC(O)C2C3CC4OC(=O)C2C4C3)c1
InChIInChI=1S/C20H17F6IO9S/c21-19(22,23)18(20(24,25)26,6-37(31,32)33)36-15(28)7-1-2-10(27)12(4-7)35-16(29)13-8-3-9-11(5-8)34-17(30)14(9)13/h1-2,4,8-9,11,13-14,16,29H,3,5-6H2,(H,31,32,33)
InChIKeyRGVRWSYQKANPKF-UHFFFAOYSA-N
MW674.31 g/mol
LogP3.09
Rot. Bonds7

About 3,3,3-trifluoro-2-[3-[hydroxy-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methoxy]-4-iodobenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid

3,3,3-trifluoro-2-[3-[hydroxy-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methoxy]-4-iodobenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid (PubChem CID 138500321) has the molecular formula C20H17F6IO9S and a molecular weight of 674.31 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[3-[hydroxy-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methoxy]-4-iodobenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[3-[hydroxy-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methoxy]-4-iodobenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
PubChem CID138500321
Molecular FormulaC20H17F6IO9S
Molecular Weight674.31 g/mol
Exact Mass673.95
IUPAC Name3,3,3-trifluoro-2-[3-[hydroxy-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methoxy]-4-iodobenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
SMILESO=C(OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)c1ccc(I)c(OC(O)C2C3CC4OC(=O)C2C4C3)c1
InChIInChI=1S/C20H17F6IO9S/c21-19(22,23)18(20(24,25)26,6-37(31,32)33)36-15(28)7-1-2-10(27)12(4-7)35-16(29)13-8-3-9-11(5-8)34-17(30)14(9)13/h1-2,4,8-9,11,13-14,16,29H,3,5-6H2,(H,31,32,33)
InChIKeyRGVRWSYQKANPKF-UHFFFAOYSA-N
XLogP3.09
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.31
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[3-[hydroxy-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methoxy]-4-iodobenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid?
The IUPAC name of 3,3,3-trifluoro-2-[3-[hydroxy-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methoxy]-4-iodobenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid (CID 138500321) is 3,3,3-trifluoro-2-[3-[hydroxy-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methoxy]-4-iodobenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[3-[hydroxy-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methoxy]-4-iodobenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[3-[hydroxy-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methoxy]-4-iodobenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid is O=C(OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)c1ccc(I)c(OC(O)C2C3CC4OC(=O)C2C4C3)c1.
What is the InChIKey of 3,3,3-trifluoro-2-[3-[hydroxy-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methoxy]-4-iodobenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid?
The InChIKey is RGVRWSYQKANPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F6IO9S/c21-19(22,23)18(20(24,25)26,6-37(31,32)33)36-15(28)7-1-2-10(27)12(4-7)35-16(29)13-8-3-9-11(5-8)34-17(30)14(9)13/h1-2,4,8-9,11,13-14,16,29H,3,5-6H2,(H,31,32,33).
What are the key properties of 3,3,3-trifluoro-2-[3-[hydroxy-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methoxy]-4-iodobenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid?
3,3,3-trifluoro-2-[3-[hydroxy-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methoxy]-4-iodobenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid has a molecular weight of 674.31 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[3-[hydroxy-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methoxy]-4-iodobenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid is sourced from PubChem (CID 138500321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).