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-sulfonate

C20H15F6INO8S- — CID 156684150

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-sulfonate
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)/p-1
InChIKeyXUIUCWJKULCCKZ-UHFFFAOYSA-M
MW670.30 g/mol
LogP2.53
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-sulfonate

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-sulfonate (PubChem CID 156684150) has the molecular formula C20H15F6INO8S- and a molecular weight of 670.30 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-sulfonate.

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-sulfonate
PubChem CID156684150
Molecular FormulaC20H15F6INO8S-
Molecular Weight670.30 g/mol
Exact Mass669.95
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-sulfonate
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)/p-1
InChIKeyXUIUCWJKULCCKZ-UHFFFAOYSA-M
XLogP2.53
TPSA138.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.30
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-sulfonate?
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-sulfonate (CID 156684150) 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-sulfonate.
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-sulfonate?
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-sulfonate 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-sulfonate?
The InChIKey is XUIUCWJKULCCKZ-UHFFFAOYSA-M. 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)/p-1.
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-sulfonate?
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-sulfonate has a molecular weight of 670.30 g/mol, XLogP of 2.53, 6 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)oxybenzoyl]amino]-2-(trifluoromethyl)propane-1-sulfonate is sourced from PubChem (CID 156684150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).