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

C19H12F5I3O9S — CID 164728122

IUPAC1,1,3,3,3-pentafluoro-2-[5-oxo-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonic acid
SMILESO=C(OC1C2CC3C(OC(=O)C31)C2C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c1cc(I)cc(I)c1I
InChIInChI=1S/C19H12F5I3O9S/c20-18(21,22)17(19(23,24)37(31,32)33)36-16(30)10-6-3-5-9(15(29)35-13(5)10)12(6)34-14(28)7-1-4(25)2-8(26)11(7)27/h1-2,5-6,9-10,12-13,17H,3H2,(H,31,32,33)
InChIKeyOVHSFCVVMBBZQP-UHFFFAOYSA-N
MW892.06 g/mol
LogP3.79
Rot. Bonds6

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

1,1,3,3,3-pentafluoro-2-[5-oxo-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonic acid (PubChem CID 164728122) has the molecular formula C19H12F5I3O9S and a molecular weight of 892.06 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-[5-oxo-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-[5-oxo-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonic acid
PubChem CID164728122
Molecular FormulaC19H12F5I3O9S
Molecular Weight892.06 g/mol
Exact Mass891.73
IUPAC Name1,1,3,3,3-pentafluoro-2-[5-oxo-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonic acid
SMILESO=C(OC1C2CC3C(OC(=O)C31)C2C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c1cc(I)cc(I)c1I
InChIInChI=1S/C19H12F5I3O9S/c20-18(21,22)17(19(23,24)37(31,32)33)36-16(30)10-6-3-5-9(15(29)35-13(5)10)12(6)34-14(28)7-1-4(25)2-8(26)11(7)27/h1-2,5-6,9-10,12-13,17H,3H2,(H,31,32,33)
InChIKeyOVHSFCVVMBBZQP-UHFFFAOYSA-N
XLogP3.79
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500892.06
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', '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 1,1,3,3,3-pentafluoro-2-[5-oxo-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonic acid?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-[5-oxo-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonic acid (CID 164728122) is 1,1,3,3,3-pentafluoro-2-[5-oxo-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-[5-oxo-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-[5-oxo-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonic acid is O=C(OC1C2CC3C(OC(=O)C31)C2C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c1cc(I)cc(I)c1I.
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-[5-oxo-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonic acid?
The InChIKey is OVHSFCVVMBBZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F5I3O9S/c20-18(21,22)17(19(23,24)37(31,32)33)36-16(30)10-6-3-5-9(15(29)35-13(5)10)12(6)34-14(28)7-1-4(25)2-8(26)11(7)27/h1-2,5-6,9-10,12-13,17H,3H2,(H,31,32,33).
What are the key properties of 1,1,3,3,3-pentafluoro-2-[5-oxo-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonic acid?
1,1,3,3,3-pentafluoro-2-[5-oxo-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonic acid has a molecular weight of 892.06 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentafluoro-2-[5-oxo-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 164728122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).