2-(3,4-diiodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid

C11H6F6I2O5S — CID 170531077

IUPAC2-(3,4-diiodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
SMILESO=C(OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)c1ccc(I)c(I)c1
InChIInChI=1S/C11H6F6I2O5S/c12-10(13,14)9(11(15,16)17,4-25(21,22)23)24-8(20)5-1-2-6(18)7(19)3-5/h1-3H,4H2,(H,21,22,23)
InChIKeyYENZNGNUYKYQHD-UHFFFAOYSA-N
MW618.03 g/mol
LogP3.80
Rot. Bonds4

About 2-(3,4-diiodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid

2-(3,4-diiodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid (PubChem CID 170531077) has the molecular formula C11H6F6I2O5S and a molecular weight of 618.03 g/mol. Its IUPAC name is 2-(3,4-diiodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name2-(3,4-diiodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
PubChem CID170531077
Molecular FormulaC11H6F6I2O5S
Molecular Weight618.03 g/mol
Exact Mass617.79
IUPAC Name2-(3,4-diiodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
SMILESO=C(OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)c1ccc(I)c(I)c1
InChIInChI=1S/C11H6F6I2O5S/c12-10(13,14)9(11(15,16)17,4-25(21,22)23)24-8(20)5-1-2-6(18)7(19)3-5/h1-3H,4H2,(H,21,22,23)
InChIKeyYENZNGNUYKYQHD-UHFFFAOYSA-N
XLogP3.80
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.03
LogP ≤ 53.80
H-Bond Donors ≤ 51
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 2-(3,4-diiodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid?
The IUPAC name of 2-(3,4-diiodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid (CID 170531077) is 2-(3,4-diiodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid.
What is the SMILES notation for 2-(3,4-diiodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid?
The canonical SMILES for 2-(3,4-diiodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid is O=C(OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)c1ccc(I)c(I)c1.
What is the InChIKey of 2-(3,4-diiodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid?
The InChIKey is YENZNGNUYKYQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F6I2O5S/c12-10(13,14)9(11(15,16)17,4-25(21,22)23)24-8(20)5-1-2-6(18)7(19)3-5/h1-3H,4H2,(H,21,22,23).
What are the key properties of 2-(3,4-diiodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid?
2-(3,4-diiodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid has a molecular weight of 618.03 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-diiodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid is sourced from PubChem (CID 170531077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).