(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 5-iodo-2-(2,3,5,6-tetrafluoro-4-sulfanylphenoxy)benzoate

C21H13F4IO5S — CID 170196190

IUPAC(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 5-iodo-2-(2,3,5,6-tetrafluoro-4-sulfanylphenoxy)benzoate
SMILESO=C(OC1C2CC3C(=O)OC1C3C2)c1cc(I)ccc1Oc1c(F)c(F)c(S)c(F)c1F
InChIInChI=1S/C21H13F4IO5S/c22-12-14(24)19(32)15(25)13(23)18(12)29-11-2-1-7(26)5-10(11)21(28)30-16-6-3-8-9(4-6)20(27)31-17(8)16/h1-2,5-6,8-9,16-17,32H,3-4H2
InChIKeyZENKKNWBJKISRL-UHFFFAOYSA-N
MW580.29 g/mol
LogP5.04
Rot. Bonds4

About (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 5-iodo-2-(2,3,5,6-tetrafluoro-4-sulfanylphenoxy)benzoate

(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 5-iodo-2-(2,3,5,6-tetrafluoro-4-sulfanylphenoxy)benzoate (PubChem CID 170196190) has the molecular formula C21H13F4IO5S and a molecular weight of 580.29 g/mol. Its IUPAC name is (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 5-iodo-2-(2,3,5,6-tetrafluoro-4-sulfanylphenoxy)benzoate.

Molecular Properties

Compound Name(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 5-iodo-2-(2,3,5,6-tetrafluoro-4-sulfanylphenoxy)benzoate
PubChem CID170196190
Molecular FormulaC21H13F4IO5S
Molecular Weight580.29 g/mol
Exact Mass579.95
IUPAC Name(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 5-iodo-2-(2,3,5,6-tetrafluoro-4-sulfanylphenoxy)benzoate
SMILESO=C(OC1C2CC3C(=O)OC1C3C2)c1cc(I)ccc1Oc1c(F)c(F)c(S)c(F)c1F
InChIInChI=1S/C21H13F4IO5S/c22-12-14(24)19(32)15(25)13(23)18(12)29-11-2-1-7(26)5-10(11)21(28)30-16-6-3-8-9(4-6)20(27)31-17(8)16/h1-2,5-6,8-9,16-17,32H,3-4H2
InChIKeyZENKKNWBJKISRL-UHFFFAOYSA-N
XLogP5.04
TPSA61.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.29
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 5-iodo-2-(2,3,5,6-tetrafluoro-4-sulfanylphenoxy)benzoate?
The IUPAC name of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 5-iodo-2-(2,3,5,6-tetrafluoro-4-sulfanylphenoxy)benzoate (CID 170196190) is (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 5-iodo-2-(2,3,5,6-tetrafluoro-4-sulfanylphenoxy)benzoate.
What is the SMILES notation for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 5-iodo-2-(2,3,5,6-tetrafluoro-4-sulfanylphenoxy)benzoate?
The canonical SMILES for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 5-iodo-2-(2,3,5,6-tetrafluoro-4-sulfanylphenoxy)benzoate is O=C(OC1C2CC3C(=O)OC1C3C2)c1cc(I)ccc1Oc1c(F)c(F)c(S)c(F)c1F.
What is the InChIKey of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 5-iodo-2-(2,3,5,6-tetrafluoro-4-sulfanylphenoxy)benzoate?
The InChIKey is ZENKKNWBJKISRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F4IO5S/c22-12-14(24)19(32)15(25)13(23)18(12)29-11-2-1-7(26)5-10(11)21(28)30-16-6-3-8-9(4-6)20(27)31-17(8)16/h1-2,5-6,8-9,16-17,32H,3-4H2.
What are the key properties of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 5-iodo-2-(2,3,5,6-tetrafluoro-4-sulfanylphenoxy)benzoate?
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 5-iodo-2-(2,3,5,6-tetrafluoro-4-sulfanylphenoxy)benzoate has a molecular weight of 580.29 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 5-iodo-2-(2,3,5,6-tetrafluoro-4-sulfanylphenoxy)benzoate is sourced from PubChem (CID 170196190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).