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

C10H7F3I3NO4S — CID 160814826

IUPAC3,3,3-trifluoro-2-[(2,4,6-triiodobenzoyl)amino]propane-1-sulfonic acid
SMILESO=C(NC(CS(=O)(=O)O)C(F)(F)F)c1c(I)cc(I)cc1I
InChIInChI=1S/C10H7F3I3NO4S/c11-10(12,13)7(3-22(19,20)21)17-9(18)8-5(15)1-4(14)2-6(8)16/h1-2,7H,3H2,(H,17,18)(H,19,20,21)
InChIKeyWCXRPOIWKMMQQA-UHFFFAOYSA-N
MW674.94 g/mol
LogP3.05
Rot. Bonds4

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

3,3,3-trifluoro-2-[(2,4,6-triiodobenzoyl)amino]propane-1-sulfonic acid (PubChem CID 160814826) has the molecular formula C10H7F3I3NO4S and a molecular weight of 674.94 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(2,4,6-triiodobenzoyl)amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(2,4,6-triiodobenzoyl)amino]propane-1-sulfonic acid
PubChem CID160814826
Molecular FormulaC10H7F3I3NO4S
Molecular Weight674.94 g/mol
Exact Mass674.72
IUPAC Name3,3,3-trifluoro-2-[(2,4,6-triiodobenzoyl)amino]propane-1-sulfonic acid
SMILESO=C(NC(CS(=O)(=O)O)C(F)(F)F)c1c(I)cc(I)cc1I
InChIInChI=1S/C10H7F3I3NO4S/c11-10(12,13)7(3-22(19,20)21)17-9(18)8-5(15)1-4(14)2-6(8)16/h1-2,7H,3H2,(H,17,18)(H,19,20,21)
InChIKeyWCXRPOIWKMMQQA-UHFFFAOYSA-N
XLogP3.05
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.94
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[(2,4,6-triiodobenzoyl)amino]propane-1-sulfonic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(2,4,6-triiodobenzoyl)amino]propane-1-sulfonic acid (CID 160814826) is 3,3,3-trifluoro-2-[(2,4,6-triiodobenzoyl)amino]propane-1-sulfonic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(2,4,6-triiodobenzoyl)amino]propane-1-sulfonic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(2,4,6-triiodobenzoyl)amino]propane-1-sulfonic acid is O=C(NC(CS(=O)(=O)O)C(F)(F)F)c1c(I)cc(I)cc1I.
What is the InChIKey of 3,3,3-trifluoro-2-[(2,4,6-triiodobenzoyl)amino]propane-1-sulfonic acid?
The InChIKey is WCXRPOIWKMMQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3I3NO4S/c11-10(12,13)7(3-22(19,20)21)17-9(18)8-5(15)1-4(14)2-6(8)16/h1-2,7H,3H2,(H,17,18)(H,19,20,21).
What are the key properties of 3,3,3-trifluoro-2-[(2,4,6-triiodobenzoyl)amino]propane-1-sulfonic acid?
3,3,3-trifluoro-2-[(2,4,6-triiodobenzoyl)amino]propane-1-sulfonic acid has a molecular weight of 674.94 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(2,4,6-triiodobenzoyl)amino]propane-1-sulfonic acid is sourced from PubChem (CID 160814826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).