2-(2-acetyloxy-4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)-3,5-diiodobenzoate

C16H10F9I2O5- — CID 168826387

IUPAC2-(2-acetyloxy-4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)-3,5-diiodobenzoate
SMILESCC(=O)OC(COc1c(I)cc(I)cc1C(=O)[O-])CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H11F9I2O5/c1-6(28)32-8(4-13(17,18)14(19,20)15(21,22)16(23,24)25)5-31-11-9(12(29)30)2-7(26)3-10(11)27/h2-3,8H,4-5H2,1H3,(H,29,30)/p-1
InChIKeyJLGXYOGIWKSEFB-UHFFFAOYSA-M
MW707.04 g/mol
LogP4.43
Rot. Bonds9

About 2-(2-acetyloxy-4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)-3,5-diiodobenzoate

2-(2-acetyloxy-4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)-3,5-diiodobenzoate (PubChem CID 168826387) has the molecular formula C16H10F9I2O5- and a molecular weight of 707.04 g/mol. Its IUPAC name is 2-(2-acetyloxy-4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)-3,5-diiodobenzoate.

Molecular Properties

Compound Name2-(2-acetyloxy-4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)-3,5-diiodobenzoate
PubChem CID168826387
Molecular FormulaC16H10F9I2O5-
Molecular Weight707.04 g/mol
Exact Mass706.85
IUPAC Name2-(2-acetyloxy-4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)-3,5-diiodobenzoate
SMILESCC(=O)OC(COc1c(I)cc(I)cc1C(=O)[O-])CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H11F9I2O5/c1-6(28)32-8(4-13(17,18)14(19,20)15(21,22)16(23,24)25)5-31-11-9(12(29)30)2-7(26)3-10(11)27/h2-3,8H,4-5H2,1H3,(H,29,30)/p-1
InChIKeyJLGXYOGIWKSEFB-UHFFFAOYSA-M
XLogP4.43
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500707.04
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyloxy-4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)-3,5-diiodobenzoate?
The IUPAC name of 2-(2-acetyloxy-4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)-3,5-diiodobenzoate (CID 168826387) is 2-(2-acetyloxy-4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)-3,5-diiodobenzoate.
What is the SMILES notation for 2-(2-acetyloxy-4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)-3,5-diiodobenzoate?
The canonical SMILES for 2-(2-acetyloxy-4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)-3,5-diiodobenzoate is CC(=O)OC(COc1c(I)cc(I)cc1C(=O)[O-])CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(2-acetyloxy-4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)-3,5-diiodobenzoate?
The InChIKey is JLGXYOGIWKSEFB-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H11F9I2O5/c1-6(28)32-8(4-13(17,18)14(19,20)15(21,22)16(23,24)25)5-31-11-9(12(29)30)2-7(26)3-10(11)27/h2-3,8H,4-5H2,1H3,(H,29,30)/p-1.
What are the key properties of 2-(2-acetyloxy-4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)-3,5-diiodobenzoate?
2-(2-acetyloxy-4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)-3,5-diiodobenzoate has a molecular weight of 707.04 g/mol, XLogP of 4.43, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyloxy-4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)-3,5-diiodobenzoate is sourced from PubChem (CID 168826387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).