2,3,5-triiodo-6-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxybenzoic acid

C11H3F6I3O4 — CID 155022327

IUPAC2,3,5-triiodo-6-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxybenzoic acid
SMILESO=C(O)c1c(I)c(I)cc(I)c1OC(=O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H3F6I3O4/c12-10(13,14)7(11(15,16)17)9(23)24-6-3(19)1-2(18)5(20)4(6)8(21)22/h1,7H,(H,21,22)
InChIKeyDEHSMHSCCOVDAE-UHFFFAOYSA-N
MW693.84 g/mol
LogP4.84
Rot. Bonds3

About 2,3,5-triiodo-6-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxybenzoic acid

2,3,5-triiodo-6-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxybenzoic acid (PubChem CID 155022327) has the molecular formula C11H3F6I3O4 and a molecular weight of 693.84 g/mol. Its IUPAC name is 2,3,5-triiodo-6-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxybenzoic acid.

Molecular Properties

Compound Name2,3,5-triiodo-6-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxybenzoic acid
PubChem CID155022327
Molecular FormulaC11H3F6I3O4
Molecular Weight693.84 g/mol
Exact Mass693.71
IUPAC Name2,3,5-triiodo-6-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxybenzoic acid
SMILESO=C(O)c1c(I)c(I)cc(I)c1OC(=O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H3F6I3O4/c12-10(13,14)7(11(15,16)17)9(23)24-6-3(19)1-2(18)5(20)4(6)8(21)22/h1,7H,(H,21,22)
InChIKeyDEHSMHSCCOVDAE-UHFFFAOYSA-N
XLogP4.84
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500693.84
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-triiodo-6-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxybenzoic acid?
The IUPAC name of 2,3,5-triiodo-6-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxybenzoic acid (CID 155022327) is 2,3,5-triiodo-6-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxybenzoic acid.
What is the SMILES notation for 2,3,5-triiodo-6-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxybenzoic acid?
The canonical SMILES for 2,3,5-triiodo-6-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxybenzoic acid is O=C(O)c1c(I)c(I)cc(I)c1OC(=O)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2,3,5-triiodo-6-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxybenzoic acid?
The InChIKey is DEHSMHSCCOVDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H3F6I3O4/c12-10(13,14)7(11(15,16)17)9(23)24-6-3(19)1-2(18)5(20)4(6)8(21)22/h1,7H,(H,21,22).
What are the key properties of 2,3,5-triiodo-6-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxybenzoic acid?
2,3,5-triiodo-6-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxybenzoic acid has a molecular weight of 693.84 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-triiodo-6-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxybenzoic acid is sourced from PubChem (CID 155022327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).