2,3,5,6-tetrafluoro-4-(2-iodoacetyl)oxybenzoic acid

C9H3F4IO4 — CID 154609571

IUPAC2,3,5,6-tetrafluoro-4-(2-iodoacetyl)oxybenzoic acid
SMILESO=C(CI)Oc1c(F)c(F)c(C(=O)O)c(F)c1F
InChIInChI=1S/C9H3F4IO4/c10-4-3(9(16)17)5(11)7(13)8(6(4)12)18-2(15)1-14/h1H2,(H,16,17)
InChIKeyDZSLZVFBQQOLAZ-UHFFFAOYSA-N
MW378.02 g/mol
LogP2.28
Rot. Bonds3

About 2,3,5,6-tetrafluoro-4-(2-iodoacetyl)oxybenzoic acid

2,3,5,6-tetrafluoro-4-(2-iodoacetyl)oxybenzoic acid (PubChem CID 154609571) has the molecular formula C9H3F4IO4 and a molecular weight of 378.02 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-(2-iodoacetyl)oxybenzoic acid.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-(2-iodoacetyl)oxybenzoic acid
PubChem CID154609571
Molecular FormulaC9H3F4IO4
Molecular Weight378.02 g/mol
Exact Mass377.90
IUPAC Name2,3,5,6-tetrafluoro-4-(2-iodoacetyl)oxybenzoic acid
SMILESO=C(CI)Oc1c(F)c(F)c(C(=O)O)c(F)c1F
InChIInChI=1S/C9H3F4IO4/c10-4-3(9(16)17)5(11)7(13)8(6(4)12)18-2(15)1-14/h1H2,(H,16,17)
InChIKeyDZSLZVFBQQOLAZ-UHFFFAOYSA-N
XLogP2.28
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.02
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 2,3,5,6-tetrafluoro-4-(2-iodoacetyl)oxybenzoic acid?
The IUPAC name of 2,3,5,6-tetrafluoro-4-(2-iodoacetyl)oxybenzoic acid (CID 154609571) is 2,3,5,6-tetrafluoro-4-(2-iodoacetyl)oxybenzoic acid.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-(2-iodoacetyl)oxybenzoic acid?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-(2-iodoacetyl)oxybenzoic acid is O=C(CI)Oc1c(F)c(F)c(C(=O)O)c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-(2-iodoacetyl)oxybenzoic acid?
The InChIKey is DZSLZVFBQQOLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3F4IO4/c10-4-3(9(16)17)5(11)7(13)8(6(4)12)18-2(15)1-14/h1H2,(H,16,17).
What are the key properties of 2,3,5,6-tetrafluoro-4-(2-iodoacetyl)oxybenzoic acid?
2,3,5,6-tetrafluoro-4-(2-iodoacetyl)oxybenzoic acid has a molecular weight of 378.02 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-(2-iodoacetyl)oxybenzoic acid is sourced from PubChem (CID 154609571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).