2-[2-(2,4-diiodo-6-methylphenoxy)carbonyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

C20H15F5I2O10S — CID 167058145

IUPAC2-[2-(2,4-diiodo-6-methylphenoxy)carbonyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESCc1cc(I)cc(I)c1OC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C20H15F5I2O10S/c1-5-2-6(26)3-9(27)12(5)35-18(30)36-14-8-4-7-10(15(28)34-13(7)14)11(8)16(29)37-17(19(21,22)23)20(24,25)38(31,32)33/h2-3,7-8,10-11,13-14,17H,4H2,1H3,(H,31,32,33)
InChIKeyYUCDNDNOTDCCAA-UHFFFAOYSA-N
MW796.19 g/mol
LogP3.85
Rot. Bonds6

About 2-[2-(2,4-diiodo-6-methylphenoxy)carbonyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

2-[2-(2,4-diiodo-6-methylphenoxy)carbonyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (PubChem CID 167058145) has the molecular formula C20H15F5I2O10S and a molecular weight of 796.19 g/mol. Its IUPAC name is 2-[2-(2,4-diiodo-6-methylphenoxy)carbonyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[2-(2,4-diiodo-6-methylphenoxy)carbonyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
PubChem CID167058145
Molecular FormulaC20H15F5I2O10S
Molecular Weight796.19 g/mol
Exact Mass795.84
IUPAC Name2-[2-(2,4-diiodo-6-methylphenoxy)carbonyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESCc1cc(I)cc(I)c1OC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C20H15F5I2O10S/c1-5-2-6(26)3-9(27)12(5)35-18(30)36-14-8-4-7-10(15(28)34-13(7)14)11(8)16(29)37-17(19(21,22)23)20(24,25)38(31,32)33/h2-3,7-8,10-11,13-14,17H,4H2,1H3,(H,31,32,33)
InChIKeyYUCDNDNOTDCCAA-UHFFFAOYSA-N
XLogP3.85
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500796.19
LogP ≤ 53.85
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 2-[2-(2,4-diiodo-6-methylphenoxy)carbonyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The IUPAC name of 2-[2-(2,4-diiodo-6-methylphenoxy)carbonyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (CID 167058145) is 2-[2-(2,4-diiodo-6-methylphenoxy)carbonyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-[2-(2,4-diiodo-6-methylphenoxy)carbonyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The canonical SMILES for 2-[2-(2,4-diiodo-6-methylphenoxy)carbonyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is Cc1cc(I)cc(I)c1OC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-[2-(2,4-diiodo-6-methylphenoxy)carbonyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The InChIKey is YUCDNDNOTDCCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F5I2O10S/c1-5-2-6(26)3-9(27)12(5)35-18(30)36-14-8-4-7-10(15(28)34-13(7)14)11(8)16(29)37-17(19(21,22)23)20(24,25)38(31,32)33/h2-3,7-8,10-11,13-14,17H,4H2,1H3,(H,31,32,33).
What are the key properties of 2-[2-(2,4-diiodo-6-methylphenoxy)carbonyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
2-[2-(2,4-diiodo-6-methylphenoxy)carbonyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid has a molecular weight of 796.19 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-diiodo-6-methylphenoxy)carbonyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is sourced from PubChem (CID 167058145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).