4-(2,5-diiodo-3-methylbenzoyl)oxy-1,1,2-trifluorobutane-1-sulfonate

C12H10F3I2O5S- — CID 171598028

IUPAC4-(2,5-diiodo-3-methylbenzoyl)oxy-1,1,2-trifluorobutane-1-sulfonate
SMILESCc1cc(I)cc(C(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-])c1I
InChIInChI=1S/C12H11F3I2O5S/c1-6-4-7(16)5-8(10(6)17)11(18)22-3-2-9(13)12(14,15)23(19,20)21/h4-5,9H,2-3H2,1H3,(H,19,20,21)/p-1
InChIKeyYCAJSNJSNNWVDI-UHFFFAOYSA-M
MW577.08 g/mol
LogP3.23
Rot. Bonds6

About 4-(2,5-diiodo-3-methylbenzoyl)oxy-1,1,2-trifluorobutane-1-sulfonate

4-(2,5-diiodo-3-methylbenzoyl)oxy-1,1,2-trifluorobutane-1-sulfonate (PubChem CID 171598028) has the molecular formula C12H10F3I2O5S- and a molecular weight of 577.08 g/mol. Its IUPAC name is 4-(2,5-diiodo-3-methylbenzoyl)oxy-1,1,2-trifluorobutane-1-sulfonate.

Molecular Properties

Compound Name4-(2,5-diiodo-3-methylbenzoyl)oxy-1,1,2-trifluorobutane-1-sulfonate
PubChem CID171598028
Molecular FormulaC12H10F3I2O5S-
Molecular Weight577.08 g/mol
Exact Mass576.83
IUPAC Name4-(2,5-diiodo-3-methylbenzoyl)oxy-1,1,2-trifluorobutane-1-sulfonate
SMILESCc1cc(I)cc(C(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-])c1I
InChIInChI=1S/C12H11F3I2O5S/c1-6-4-7(16)5-8(10(6)17)11(18)22-3-2-9(13)12(14,15)23(19,20)21/h4-5,9H,2-3H2,1H3,(H,19,20,21)/p-1
InChIKeyYCAJSNJSNNWVDI-UHFFFAOYSA-M
XLogP3.23
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.08
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-(2,5-diiodo-3-methylbenzoyl)oxy-1,1,2-trifluorobutane-1-sulfonate?
The IUPAC name of 4-(2,5-diiodo-3-methylbenzoyl)oxy-1,1,2-trifluorobutane-1-sulfonate (CID 171598028) is 4-(2,5-diiodo-3-methylbenzoyl)oxy-1,1,2-trifluorobutane-1-sulfonate.
What is the SMILES notation for 4-(2,5-diiodo-3-methylbenzoyl)oxy-1,1,2-trifluorobutane-1-sulfonate?
The canonical SMILES for 4-(2,5-diiodo-3-methylbenzoyl)oxy-1,1,2-trifluorobutane-1-sulfonate is Cc1cc(I)cc(C(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-])c1I.
What is the InChIKey of 4-(2,5-diiodo-3-methylbenzoyl)oxy-1,1,2-trifluorobutane-1-sulfonate?
The InChIKey is YCAJSNJSNNWVDI-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H11F3I2O5S/c1-6-4-7(16)5-8(10(6)17)11(18)22-3-2-9(13)12(14,15)23(19,20)21/h4-5,9H,2-3H2,1H3,(H,19,20,21)/p-1.
What are the key properties of 4-(2,5-diiodo-3-methylbenzoyl)oxy-1,1,2-trifluorobutane-1-sulfonate?
4-(2,5-diiodo-3-methylbenzoyl)oxy-1,1,2-trifluorobutane-1-sulfonate has a molecular weight of 577.08 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-diiodo-3-methylbenzoyl)oxy-1,1,2-trifluorobutane-1-sulfonate is sourced from PubChem (CID 171598028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).