3,5-diiodo-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)benzoate

C14H8F9I2O3- — CID 168826183

IUPAC3,5-diiodo-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)benzoate
SMILESO=C([O-])c1cc(I)c(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(I)c1
InChIInChI=1S/C14H9F9I2O3/c15-11(16,12(17,18)13(19,20)14(21,22)23)2-1-3-28-9-7(24)4-6(10(26)27)5-8(9)25/h4-5H,1-3H2,(H,26,27)/p-1
InChIKeyTXFHPDJXAAIMQY-UHFFFAOYSA-M
MW649.00 g/mol
LogP4.89
Rot. Bonds8

About 3,5-diiodo-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)benzoate

3,5-diiodo-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)benzoate (PubChem CID 168826183) has the molecular formula C14H8F9I2O3- and a molecular weight of 649.00 g/mol. Its IUPAC name is 3,5-diiodo-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)benzoate.

Molecular Properties

Compound Name3,5-diiodo-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)benzoate
PubChem CID168826183
Molecular FormulaC14H8F9I2O3-
Molecular Weight649.00 g/mol
Exact Mass648.84
IUPAC Name3,5-diiodo-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)benzoate
SMILESO=C([O-])c1cc(I)c(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(I)c1
InChIInChI=1S/C14H9F9I2O3/c15-11(16,12(17,18)13(19,20)14(21,22)23)2-1-3-28-9-7(24)4-6(10(26)27)5-8(9)25/h4-5H,1-3H2,(H,26,27)/p-1
InChIKeyTXFHPDJXAAIMQY-UHFFFAOYSA-M
XLogP4.89
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.00
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)benzoate
CID 101495125
3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecoxy)benzoic acid
CID 101023715
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl carbonate
CID 158963713
5-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,23-pentacosafluorotricosoxy)benzene-1,3-dicarboxylic acid
CID 101262473
[3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methyl 2-bromo-2-methylpropanoate
CID 87533394
2-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-2-oxoacetaldehyde
CID 11786820
hexakis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl) triphenylene-2,3,6,7,10,11-hexacarboxylate
CID 177493979
3-[4-[2-(dimethylazaniumyl)ethyl]-2,6-diiodophenoxy]propyl-dimethylazanium;bis(2,2,2-trifluoroacetate)
CID 10842636
dimethyl 5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)benzene-1,3-dicarboxylate
CID 52911532
2,6,11-triheptoxy-3,7,10-tris(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)triphenylene
CID 101266773
2-(2-acetyloxy-4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)-3,5-diiodobenzoate
CID 168826387
4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl (NE)-N-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxycarbonylimino)carbamate
CID 11983698

Frequently Asked Questions

What is the IUPAC name of 3,5-diiodo-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)benzoate?
The IUPAC name of 3,5-diiodo-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)benzoate (CID 168826183) is 3,5-diiodo-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)benzoate.
What is the SMILES notation for 3,5-diiodo-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)benzoate?
The canonical SMILES for 3,5-diiodo-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)benzoate is O=C([O-])c1cc(I)c(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(I)c1.
What is the InChIKey of 3,5-diiodo-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)benzoate?
The InChIKey is TXFHPDJXAAIMQY-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H9F9I2O3/c15-11(16,12(17,18)13(19,20)14(21,22)23)2-1-3-28-9-7(24)4-6(10(26)27)5-8(9)25/h4-5H,1-3H2,(H,26,27)/p-1.
What are the key properties of 3,5-diiodo-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)benzoate?
3,5-diiodo-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)benzoate has a molecular weight of 649.00 g/mol, XLogP of 4.89, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diiodo-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)benzoate is sourced from PubChem (CID 168826183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).