3,3,3-trifluoro-2-[(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)amino]propane-1-sulfonic acid

C12H8F3I4NO6S — CID 161296869

IUPAC3,3,3-trifluoro-2-[(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)amino]propane-1-sulfonic acid
SMILESCOC(=O)c1c(I)c(I)c(I)c(I)c1C(=O)NC(CS(=O)(=O)O)C(F)(F)F
InChIInChI=1S/C12H8F3I4NO6S/c1-26-11(22)5-4(6(16)8(18)9(19)7(5)17)10(21)20-3(12(13,14)15)2-27(23,24)25/h3H,2H2,1H3,(H,20,21)(H,23,24,25)
InChIKeyGODLTZHELIOBAG-UHFFFAOYSA-N
MW858.87 g/mol
LogP3.44
Rot. Bonds5

About 3,3,3-trifluoro-2-[(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)amino]propane-1-sulfonic acid

3,3,3-trifluoro-2-[(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)amino]propane-1-sulfonic acid (PubChem CID 161296869) has the molecular formula C12H8F3I4NO6S and a molecular weight of 858.87 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)amino]propane-1-sulfonic acid
PubChem CID161296869
Molecular FormulaC12H8F3I4NO6S
Molecular Weight858.87 g/mol
Exact Mass858.62
IUPAC Name3,3,3-trifluoro-2-[(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)amino]propane-1-sulfonic acid
SMILESCOC(=O)c1c(I)c(I)c(I)c(I)c1C(=O)NC(CS(=O)(=O)O)C(F)(F)F
InChIInChI=1S/C12H8F3I4NO6S/c1-26-11(22)5-4(6(16)8(18)9(19)7(5)17)10(21)20-3(12(13,14)15)2-27(23,24)25/h3H,2H2,1H3,(H,20,21)(H,23,24,25)
InChIKeyGODLTZHELIOBAG-UHFFFAOYSA-N
XLogP3.44
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500858.87
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)amino]propane-1-sulfonic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)amino]propane-1-sulfonic acid (CID 161296869) is 3,3,3-trifluoro-2-[(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)amino]propane-1-sulfonic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)amino]propane-1-sulfonic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)amino]propane-1-sulfonic acid is COC(=O)c1c(I)c(I)c(I)c(I)c1C(=O)NC(CS(=O)(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)amino]propane-1-sulfonic acid?
The InChIKey is GODLTZHELIOBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3I4NO6S/c1-26-11(22)5-4(6(16)8(18)9(19)7(5)17)10(21)20-3(12(13,14)15)2-27(23,24)25/h3H,2H2,1H3,(H,20,21)(H,23,24,25).
What are the key properties of 3,3,3-trifluoro-2-[(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)amino]propane-1-sulfonic acid?
3,3,3-trifluoro-2-[(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)amino]propane-1-sulfonic acid has a molecular weight of 858.87 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)amino]propane-1-sulfonic acid is sourced from PubChem (CID 161296869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).