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

C10H7F3I3NO5S — CID 157295520

IUPAC3,3,3-trifluoro-2-[(3-hydroxy-2,4,6-triiodobenzoyl)amino]propane-1-sulfonic acid
SMILESO=C(NC(CS(=O)(=O)O)C(F)(F)F)c1c(I)cc(I)c(O)c1I
InChIInChI=1S/C10H7F3I3NO5S/c11-10(12,13)5(2-23(20,21)22)17-9(19)6-3(14)1-4(15)8(18)7(6)16/h1,5,18H,2H2,(H,17,19)(H,20,21,22)
InChIKeyHLRGKLCIUZSCGW-UHFFFAOYSA-N
MW690.94 g/mol
LogP2.75
Rot. Bonds4

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

3,3,3-trifluoro-2-[(3-hydroxy-2,4,6-triiodobenzoyl)amino]propane-1-sulfonic acid (PubChem CID 157295520) has the molecular formula C10H7F3I3NO5S and a molecular weight of 690.94 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(3-hydroxy-2,4,6-triiodobenzoyl)amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(3-hydroxy-2,4,6-triiodobenzoyl)amino]propane-1-sulfonic acid
PubChem CID157295520
Molecular FormulaC10H7F3I3NO5S
Molecular Weight690.94 g/mol
Exact Mass690.71
IUPAC Name3,3,3-trifluoro-2-[(3-hydroxy-2,4,6-triiodobenzoyl)amino]propane-1-sulfonic acid
SMILESO=C(NC(CS(=O)(=O)O)C(F)(F)F)c1c(I)cc(I)c(O)c1I
InChIInChI=1S/C10H7F3I3NO5S/c11-10(12,13)5(2-23(20,21)22)17-9(19)6-3(14)1-4(15)8(18)7(6)16/h1,5,18H,2H2,(H,17,19)(H,20,21,22)
InChIKeyHLRGKLCIUZSCGW-UHFFFAOYSA-N
XLogP2.75
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.94
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(3-hydroxy-2,4,6-triiodobenzoyl)amino]propane-1-sulfonic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(3-hydroxy-2,4,6-triiodobenzoyl)amino]propane-1-sulfonic acid (CID 157295520) is 3,3,3-trifluoro-2-[(3-hydroxy-2,4,6-triiodobenzoyl)amino]propane-1-sulfonic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(3-hydroxy-2,4,6-triiodobenzoyl)amino]propane-1-sulfonic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(3-hydroxy-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)c(O)c1I.
What is the InChIKey of 3,3,3-trifluoro-2-[(3-hydroxy-2,4,6-triiodobenzoyl)amino]propane-1-sulfonic acid?
The InChIKey is HLRGKLCIUZSCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3I3NO5S/c11-10(12,13)5(2-23(20,21)22)17-9(19)6-3(14)1-4(15)8(18)7(6)16/h1,5,18H,2H2,(H,17,19)(H,20,21,22).
What are the key properties of 3,3,3-trifluoro-2-[(3-hydroxy-2,4,6-triiodobenzoyl)amino]propane-1-sulfonic acid?
3,3,3-trifluoro-2-[(3-hydroxy-2,4,6-triiodobenzoyl)amino]propane-1-sulfonic acid has a molecular weight of 690.94 g/mol, XLogP of 2.75, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(3-hydroxy-2,4,6-triiodobenzoyl)amino]propane-1-sulfonic acid is sourced from PubChem (CID 157295520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).