2,3,4,5-tetraiodo-6-[[3-oxo-3-(1,1,1-trifluoro-3-sulfopropan-2-yl)oxyprop-1-ynyl]carbamoyl]benzoic acid

C14H6F3I4NO8S — CID 160974711

About 2,3,4,5-tetraiodo-6-[[3-oxo-3-(1,1,1-trifluoro-3-sulfopropan-2-yl)oxyprop-1-ynyl]carbamoyl]benzoic acid

2,3,4,5-tetraiodo-6-[[3-oxo-3-(1,1,1-trifluoro-3-sulfopropan-2-yl)oxyprop-1-ynyl]carbamoyl]benzoic acid (PubChem CID 160974711) has the molecular formula C14H6F3I4NO8S and a molecular weight of 912.88 g/mol. Its IUPAC name is 2,3,4,5-tetraiodo-6-[[3-oxo-3-(1,1,1-trifluoro-3-sulfopropan-2-yl)oxyprop-1-ynyl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2,3,4,5-tetraiodo-6-[[3-oxo-3-(1,1,1-trifluoro-3-sulfopropan-2-yl)oxyprop-1-ynyl]carbamoyl]benzoic acid
• PubChem CID: 160974711
• Molecular Formula: C14H6F3I4NO8S
• Molecular Weight: 912.88 g/mol
• Exact Mass: 912.59
• IUPAC Name: 2,3,4,5-tetraiodo-6-[[3-oxo-3-(1,1,1-trifluoro-3-sulfopropan-2-yl)oxyprop-1-ynyl]carbamoyl]benzoic acid
• SMILES: O=C(C#CNC(=O)c1c(I)c(I)c(I)c(I)c1C(=O)O)OC(CS(=O)(=O)O)C(F)(F)F
• InChI: InChI=1S/C14H6F3I4NO8S/c15-14(16,17)4(3-31(27,28)29)30-5(23)1-2-22-12(24)6-7(13(25)26)9(19)11(21)10(20)8(6)18/h4H,3H2,(H,22,24)(H,25,26)(H,27,28,29)
• InChIKey: BKFNJBYXLZCVHP-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 147.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	912.88
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetraiodo-6-[[3-oxo-3-(1,1,1-trifluoro-3-sulfopropan-2-yl)oxyprop-1-ynyl]carbamoyl]benzoic acid?

The IUPAC name of 2,3,4,5-tetraiodo-6-[[3-oxo-3-(1,1,1-trifluoro-3-sulfopropan-2-yl)oxyprop-1-ynyl]carbamoyl]benzoic acid (CID 160974711) is 2,3,4,5-tetraiodo-6-[[3-oxo-3-(1,1,1-trifluoro-3-sulfopropan-2-yl)oxyprop-1-ynyl]carbamoyl]benzoic acid.

What is the SMILES notation for 2,3,4,5-tetraiodo-6-[[3-oxo-3-(1,1,1-trifluoro-3-sulfopropan-2-yl)oxyprop-1-ynyl]carbamoyl]benzoic acid?

The canonical SMILES for 2,3,4,5-tetraiodo-6-[[3-oxo-3-(1,1,1-trifluoro-3-sulfopropan-2-yl)oxyprop-1-ynyl]carbamoyl]benzoic acid is O=C(C#CNC(=O)c1c(I)c(I)c(I)c(I)c1C(=O)O)OC(CS(=O)(=O)O)C(F)(F)F.

What is the InChIKey of 2,3,4,5-tetraiodo-6-[[3-oxo-3-(1,1,1-trifluoro-3-sulfopropan-2-yl)oxyprop-1-ynyl]carbamoyl]benzoic acid?

The InChIKey is BKFNJBYXLZCVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6F3I4NO8S/c15-14(16,17)4(3-31(27,28)29)30-5(23)1-2-22-12(24)6-7(13(25)26)9(19)11(21)10(20)8(6)18/h4H,3H2,(H,22,24)(H,25,26)(H,27,28,29).

What are the key properties of 2,3,4,5-tetraiodo-6-[[3-oxo-3-(1,1,1-trifluoro-3-sulfopropan-2-yl)oxyprop-1-ynyl]carbamoyl]benzoic acid?

2,3,4,5-tetraiodo-6-[[3-oxo-3-(1,1,1-trifluoro-3-sulfopropan-2-yl)oxyprop-1-ynyl]carbamoyl]benzoic acid has a molecular weight of 912.88 g/mol, XLogP of 2.86, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,5-tetraiodo-6-[[3-oxo-3-(1,1,1-trifluoro-3-sulfopropan-2-yl)oxyprop-1-ynyl]carbamoyl]benzoic acid is sourced from PubChem (CID 160974711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).