1,1,3,3,3-pentafluoro-2-[2-(4-iodophenoxy)carbonyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid

C19H14F5IO10S — CID 167058146

IUPAC1,1,3,3,3-pentafluoro-2-[2-(4-iodophenoxy)carbonyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid
SMILESO=C(Oc1ccc(I)cc1)OC1C2CC3C1OC(=O)C3C2C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C19H14F5IO10S/c20-18(21,22)16(19(23,24)36(29,30)31)35-15(27)11-9-5-8-10(11)14(26)33-12(8)13(9)34-17(28)32-7-3-1-6(25)2-4-7/h1-4,8-13,16H,5H2,(H,29,30,31)
InChIKeyKCXOPEIDEUTBJF-UHFFFAOYSA-N
MW656.27 g/mol
LogP2.94
Rot. Bonds6

About 1,1,3,3,3-pentafluoro-2-[2-(4-iodophenoxy)carbonyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid

1,1,3,3,3-pentafluoro-2-[2-(4-iodophenoxy)carbonyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid (PubChem CID 167058146) has the molecular formula C19H14F5IO10S and a molecular weight of 656.27 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-[2-(4-iodophenoxy)carbonyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-[2-(4-iodophenoxy)carbonyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid
PubChem CID167058146
Molecular FormulaC19H14F5IO10S
Molecular Weight656.27 g/mol
Exact Mass655.93
IUPAC Name1,1,3,3,3-pentafluoro-2-[2-(4-iodophenoxy)carbonyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid
SMILESO=C(Oc1ccc(I)cc1)OC1C2CC3C1OC(=O)C3C2C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C19H14F5IO10S/c20-18(21,22)16(19(23,24)36(29,30)31)35-15(27)11-9-5-8-10(11)14(26)33-12(8)13(9)34-17(28)32-7-3-1-6(25)2-4-7/h1-4,8-13,16H,5H2,(H,29,30,31)
InChIKeyKCXOPEIDEUTBJF-UHFFFAOYSA-N
XLogP2.94
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.27
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoro-2-[2-(4-iodophenoxy)carbonyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-[2-(4-iodophenoxy)carbonyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid (CID 167058146) is 1,1,3,3,3-pentafluoro-2-[2-(4-iodophenoxy)carbonyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-[2-(4-iodophenoxy)carbonyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-[2-(4-iodophenoxy)carbonyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid is O=C(Oc1ccc(I)cc1)OC1C2CC3C1OC(=O)C3C2C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-[2-(4-iodophenoxy)carbonyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid?
The InChIKey is KCXOPEIDEUTBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F5IO10S/c20-18(21,22)16(19(23,24)36(29,30)31)35-15(27)11-9-5-8-10(11)14(26)33-12(8)13(9)34-17(28)32-7-3-1-6(25)2-4-7/h1-4,8-13,16H,5H2,(H,29,30,31).
What are the key properties of 1,1,3,3,3-pentafluoro-2-[2-(4-iodophenoxy)carbonyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid?
1,1,3,3,3-pentafluoro-2-[2-(4-iodophenoxy)carbonyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid has a molecular weight of 656.27 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentafluoro-2-[2-(4-iodophenoxy)carbonyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 167058146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).