5-iodo-2-(oxan-4-yloxy)benzoic acid

C12H13IO4 — CID 82995110

IUPAC5-iodo-2-(oxan-4-yloxy)benzoic acid
SMILESO=C(O)c1cc(I)ccc1OC1CCOCC1
InChIInChI=1S/C12H13IO4/c13-8-1-2-11(10(7-8)12(14)15)17-9-3-5-16-6-4-9/h1-2,7,9H,3-6H2,(H,14,15)
InChIKeyCSFJEBXGGHNOSW-UHFFFAOYSA-N
MW348.14 g/mol
LogP2.55
Rot. Bonds3

About 5-iodo-2-(oxan-4-yloxy)benzoic acid

5-iodo-2-(oxan-4-yloxy)benzoic acid (PubChem CID 82995110) has the molecular formula C12H13IO4 and a molecular weight of 348.14 g/mol. Its IUPAC name is 5-iodo-2-(oxan-4-yloxy)benzoic acid.

Molecular Properties

Compound Name5-iodo-2-(oxan-4-yloxy)benzoic acid
PubChem CID82995110
Molecular FormulaC12H13IO4
Molecular Weight348.14 g/mol
Exact Mass347.99
IUPAC Name5-iodo-2-(oxan-4-yloxy)benzoic acid
SMILESO=C(O)c1cc(I)ccc1OC1CCOCC1
InChIInChI=1S/C12H13IO4/c13-8-1-2-11(10(7-8)12(14)15)17-9-3-5-16-6-4-9/h1-2,7,9H,3-6H2,(H,14,15)
InChIKeyCSFJEBXGGHNOSW-UHFFFAOYSA-N
XLogP2.55
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.14
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-(oxan-4-yloxy)benzoic acid?
The IUPAC name of 5-iodo-2-(oxan-4-yloxy)benzoic acid (CID 82995110) is 5-iodo-2-(oxan-4-yloxy)benzoic acid.
What is the SMILES notation for 5-iodo-2-(oxan-4-yloxy)benzoic acid?
The canonical SMILES for 5-iodo-2-(oxan-4-yloxy)benzoic acid is O=C(O)c1cc(I)ccc1OC1CCOCC1.
What is the InChIKey of 5-iodo-2-(oxan-4-yloxy)benzoic acid?
The InChIKey is CSFJEBXGGHNOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IO4/c13-8-1-2-11(10(7-8)12(14)15)17-9-3-5-16-6-4-9/h1-2,7,9H,3-6H2,(H,14,15).
What are the key properties of 5-iodo-2-(oxan-4-yloxy)benzoic acid?
5-iodo-2-(oxan-4-yloxy)benzoic acid has a molecular weight of 348.14 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-(oxan-4-yloxy)benzoic acid is sourced from PubChem (CID 82995110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).