(4-hydroxyphenyl) 2,2-diiodoacetate

C8H6I2O3 — CID 87220773

IUPAC(4-hydroxyphenyl) 2,2-diiodoacetate
SMILESO=C(Oc1ccc(O)cc1)C(I)I
InChIInChI=1S/C8H6I2O3/c9-7(10)8(12)13-6-3-1-5(11)2-4-6/h1-4,7,11H
InChIKeyKSIMLECBQRASSA-UHFFFAOYSA-N
MW403.94 g/mol
LogP2.49
Rot. Bonds2

About (4-hydroxyphenyl) 2,2-diiodoacetate

(4-hydroxyphenyl) 2,2-diiodoacetate (PubChem CID 87220773) has the molecular formula C8H6I2O3 and a molecular weight of 403.94 g/mol. Its IUPAC name is (4-hydroxyphenyl) 2,2-diiodoacetate.

Molecular Properties

Compound Name(4-hydroxyphenyl) 2,2-diiodoacetate
PubChem CID87220773
Molecular FormulaC8H6I2O3
Molecular Weight403.94 g/mol
Exact Mass403.84
IUPAC Name(4-hydroxyphenyl) 2,2-diiodoacetate
SMILESO=C(Oc1ccc(O)cc1)C(I)I
InChIInChI=1S/C8H6I2O3/c9-7(10)8(12)13-6-3-1-5(11)2-4-6/h1-4,7,11H
InChIKeyKSIMLECBQRASSA-UHFFFAOYSA-N
XLogP2.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.94
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-hydroxyphenyl) 2-iodobutanoate
CID 126723622
(4-hydroxyphenyl) 2-methylbutanoate
CID 14573373
(4-hydroxyphenyl) 2-(methylamino)propanoate
CID 77292098
5-(4-hydroxyphenoxy)-2,4-dimethyl-5-oxopentanoic acid
CID 139447494
phenyl 2-(4-hydroxyphenoxy)propanoate
CID 12919933
(4-hydroxyphenyl) 2-oxopropanoate
CID 22601056
2-amino-3-[4-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]propanoic acid
CID 70292963
[4-[1,2,2-tris(4-hydroxyphenyl)ethyl]phenyl] acetate
CID 139697360
bis(4-hydroxyphenyl) hexanedioate
CID 66769037
[4-[1-(4-hydroxyphenyl)-1-phenylethyl]phenyl] 2-methylpropanoate
CID 89217434
(4-hydroxyphenyl) 2-ethyltetradecanoate
CID 57022734
(4-hydroxyphenyl) 3-methyl-2-methylidenebutanoate
CID 174714614

Frequently Asked Questions

What is the IUPAC name of (4-hydroxyphenyl) 2,2-diiodoacetate?
The IUPAC name of (4-hydroxyphenyl) 2,2-diiodoacetate (CID 87220773) is (4-hydroxyphenyl) 2,2-diiodoacetate.
What is the SMILES notation for (4-hydroxyphenyl) 2,2-diiodoacetate?
The canonical SMILES for (4-hydroxyphenyl) 2,2-diiodoacetate is O=C(Oc1ccc(O)cc1)C(I)I.
What is the InChIKey of (4-hydroxyphenyl) 2,2-diiodoacetate?
The InChIKey is KSIMLECBQRASSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6I2O3/c9-7(10)8(12)13-6-3-1-5(11)2-4-6/h1-4,7,11H.
What are the key properties of (4-hydroxyphenyl) 2,2-diiodoacetate?
(4-hydroxyphenyl) 2,2-diiodoacetate has a molecular weight of 403.94 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxyphenyl) 2,2-diiodoacetate is sourced from PubChem (CID 87220773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).