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

C20H16F6INO8S — CID 156684151

IUPAC3,3,3-trifluoro-2-[[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]amino]-2-(trifluoromethyl)propane-1-sulfonic acid
SMILESO=C(NC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)c1ccc(I)c(OC(=O)C2C3CC4OC(=O)C2C4C3)c1
InChIInChI=1S/C20H16F6INO8S/c21-19(22,23)18(20(24,25)26,6-37(32,33)34)28-15(29)7-1-2-10(27)12(4-7)36-16(30)13-8-3-9-11(5-8)35-17(31)14(9)13/h1-2,4,8-9,11,13-14H,3,5-6H2,(H,28,29)(H,32,33,34)
InChIKeyXUIUCWJKULCCKZ-UHFFFAOYSA-N
MW671.31 g/mol
LogP2.88
Rot. Bonds6

About 3,3,3-trifluoro-2-[[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]amino]-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)oxybenzoyl]amino]-2-(trifluoromethyl)propane-1-sulfonic acid (PubChem CID 156684151) has the molecular formula C20H16F6INO8S and a molecular weight of 671.31 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)oxybenzoyl]amino]-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)oxybenzoyl]amino]-2-(trifluoromethyl)propane-1-sulfonic acid
PubChem CID156684151
Molecular FormulaC20H16F6INO8S
Molecular Weight671.31 g/mol
Exact Mass670.95
IUPAC Name3,3,3-trifluoro-2-[[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]amino]-2-(trifluoromethyl)propane-1-sulfonic acid
SMILESO=C(NC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)c1ccc(I)c(OC(=O)C2C3CC4OC(=O)C2C4C3)c1
InChIInChI=1S/C20H16F6INO8S/c21-19(22,23)18(20(24,25)26,6-37(32,33)34)28-15(29)7-1-2-10(27)12(4-7)36-16(30)13-8-3-9-11(5-8)35-17(31)14(9)13/h1-2,4,8-9,11,13-14H,3,5-6H2,(H,28,29)(H,32,33,34)
InChIKeyXUIUCWJKULCCKZ-UHFFFAOYSA-N
XLogP2.88
TPSA136.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.31
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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)oxybenzoyl]amino]-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)oxybenzoyl]amino]-2-(trifluoromethyl)propane-1-sulfonic acid (CID 156684151) is 3,3,3-trifluoro-2-[[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]amino]-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)oxybenzoyl]amino]-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)oxybenzoyl]amino]-2-(trifluoromethyl)propane-1-sulfonic acid is O=C(NC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)c1ccc(I)c(OC(=O)C2C3CC4OC(=O)C2C4C3)c1.
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)oxybenzoyl]amino]-2-(trifluoromethyl)propane-1-sulfonic acid?
The InChIKey is XUIUCWJKULCCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F6INO8S/c21-19(22,23)18(20(24,25)26,6-37(32,33)34)28-15(29)7-1-2-10(27)12(4-7)36-16(30)13-8-3-9-11(5-8)35-17(31)14(9)13/h1-2,4,8-9,11,13-14H,3,5-6H2,(H,28,29)(H,32,33,34).
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)oxybenzoyl]amino]-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)oxybenzoyl]amino]-2-(trifluoromethyl)propane-1-sulfonic acid has a molecular weight of 671.31 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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)oxybenzoyl]amino]-2-(trifluoromethyl)propane-1-sulfonic acid is sourced from PubChem (CID 156684151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).