3,3,3-trifluoro-2-[[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyphenyl]methoxymethoxy]-2-(trifluoromethyl)propane-1-sulfonic acid

C21H19F6IO9S — CID 138553850

IUPAC3,3,3-trifluoro-2-[[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyphenyl]methoxymethoxy]-2-(trifluoromethyl)propane-1-sulfonic acid
SMILESO=C(Oc1cc(COCOC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)ccc1I)C1C2CC3OC(=O)C1C3C2
InChIInChI=1S/C21H19F6IO9S/c22-20(23,24)19(21(25,26)27,7-38(31,32)33)35-8-34-6-9-1-2-12(28)14(3-9)37-17(29)15-10-4-11-13(5-10)36-18(30)16(11)15/h1-3,10-11,13,15-16H,4-8H2,(H,31,32,33)
InChIKeyOMNHDNKWRYCNKJ-UHFFFAOYSA-N
MW688.33 g/mol
LogP3.64
Rot. Bonds9

About 3,3,3-trifluoro-2-[[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyphenyl]methoxymethoxy]-2-(trifluoromethyl)propane-1-sulfonic acid

3,3,3-trifluoro-2-[[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyphenyl]methoxymethoxy]-2-(trifluoromethyl)propane-1-sulfonic acid (PubChem CID 138553850) has the molecular formula C21H19F6IO9S and a molecular weight of 688.33 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyphenyl]methoxymethoxy]-2-(trifluoromethyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyphenyl]methoxymethoxy]-2-(trifluoromethyl)propane-1-sulfonic acid
PubChem CID138553850
Molecular FormulaC21H19F6IO9S
Molecular Weight688.33 g/mol
Exact Mass687.97
IUPAC Name3,3,3-trifluoro-2-[[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyphenyl]methoxymethoxy]-2-(trifluoromethyl)propane-1-sulfonic acid
SMILESO=C(Oc1cc(COCOC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)ccc1I)C1C2CC3OC(=O)C1C3C2
InChIInChI=1S/C21H19F6IO9S/c22-20(23,24)19(21(25,26)27,7-38(31,32)33)35-8-34-6-9-1-2-12(28)14(3-9)37-17(29)15-10-4-11-13(5-10)36-18(30)16(11)15/h1-3,10-11,13,15-16H,4-8H2,(H,31,32,33)
InChIKeyOMNHDNKWRYCNKJ-UHFFFAOYSA-N
XLogP3.64
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.33
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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-[[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyphenyl]methoxymethoxy]-2-(trifluoromethyl)propane-1-sulfonic acid?
The IUPAC name of 3,3,3-trifluoro-2-[[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyphenyl]methoxymethoxy]-2-(trifluoromethyl)propane-1-sulfonic acid (CID 138553850) is 3,3,3-trifluoro-2-[[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyphenyl]methoxymethoxy]-2-(trifluoromethyl)propane-1-sulfonic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyphenyl]methoxymethoxy]-2-(trifluoromethyl)propane-1-sulfonic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyphenyl]methoxymethoxy]-2-(trifluoromethyl)propane-1-sulfonic acid is O=C(Oc1cc(COCOC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)ccc1I)C1C2CC3OC(=O)C1C3C2.
What is the InChIKey of 3,3,3-trifluoro-2-[[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyphenyl]methoxymethoxy]-2-(trifluoromethyl)propane-1-sulfonic acid?
The InChIKey is OMNHDNKWRYCNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F6IO9S/c22-20(23,24)19(21(25,26)27,7-38(31,32)33)35-8-34-6-9-1-2-12(28)14(3-9)37-17(29)15-10-4-11-13(5-10)36-18(30)16(11)15/h1-3,10-11,13,15-16H,4-8H2,(H,31,32,33).
What are the key properties of 3,3,3-trifluoro-2-[[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyphenyl]methoxymethoxy]-2-(trifluoromethyl)propane-1-sulfonic acid?
3,3,3-trifluoro-2-[[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyphenyl]methoxymethoxy]-2-(trifluoromethyl)propane-1-sulfonic acid has a molecular weight of 688.33 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyphenyl]methoxymethoxy]-2-(trifluoromethyl)propane-1-sulfonic acid is sourced from PubChem (CID 138553850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).