2-[5-carboxy-2-(trifluoromethoxy)phenoxy]carbonyl-4,6-diiodophenolate

C15H6F3I2O6- — CID 170681870

IUPAC2-[5-carboxy-2-(trifluoromethoxy)phenoxy]carbonyl-4,6-diiodophenolate
SMILESO=C(O)c1ccc(OC(F)(F)F)c(OC(=O)c2cc(I)cc(I)c2[O-])c1
InChIInChI=1S/C15H7F3I2O6/c16-15(17,18)26-10-2-1-6(13(22)23)3-11(10)25-14(24)8-4-7(19)5-9(20)12(8)21/h1-5,21H,(H,22,23)/p-1
InChIKeyCGAFYHUJTWIZNH-UHFFFAOYSA-M
MW593.01 g/mol
LogP3.79
Rot. Bonds4

About 2-[5-carboxy-2-(trifluoromethoxy)phenoxy]carbonyl-4,6-diiodophenolate

2-[5-carboxy-2-(trifluoromethoxy)phenoxy]carbonyl-4,6-diiodophenolate (PubChem CID 170681870) has the molecular formula C15H6F3I2O6- and a molecular weight of 593.01 g/mol. Its IUPAC name is 2-[5-carboxy-2-(trifluoromethoxy)phenoxy]carbonyl-4,6-diiodophenolate.

Molecular Properties

Compound Name2-[5-carboxy-2-(trifluoromethoxy)phenoxy]carbonyl-4,6-diiodophenolate
PubChem CID170681870
Molecular FormulaC15H6F3I2O6-
Molecular Weight593.01 g/mol
Exact Mass592.82
IUPAC Name2-[5-carboxy-2-(trifluoromethoxy)phenoxy]carbonyl-4,6-diiodophenolate
SMILESO=C(O)c1ccc(OC(F)(F)F)c(OC(=O)c2cc(I)cc(I)c2[O-])c1
InChIInChI=1S/C15H7F3I2O6/c16-15(17,18)26-10-2-1-6(13(22)23)3-11(10)25-14(24)8-4-7(19)5-9(20)12(8)21/h1-5,21H,(H,22,23)/p-1
InChIKeyCGAFYHUJTWIZNH-UHFFFAOYSA-M
XLogP3.79
TPSA95.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.01
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(trifluoromethoxy)-4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxybenzoic acid
CID 170681913
bis(2-carboxy-4,6-diiodophenolate);manganese(2+)
CID 54728317
3-propan-2-yloxy-4-(trifluoromethoxy)benzoic acid
CID 164893526
3-prop-2-ynoxy-4-(trifluoromethoxy)benzoic acid
CID 170682084
3-propoxy-4-(trifluoromethoxy)benzoic acid
CID 170682125
2,2-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxyphenoxy]acetate
CID 164746612
1-[4-iodo-3-(trifluoromethoxy)phenyl]ethanone
CID 170909672
3-methyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonic acid
CID 146531330
4-(4-carboxybenzoyl)oxybenzene-1,3-dicarboxylic acid
CID 70551484
5-iodo-2-[[4-(trifluoromethoxy)benzoyl]amino]benzoic acid
CID 45345893
3,3,3-trifluoro-2-[3-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
CID 166044366
5-(bromomethyl)-2-(trifluoromethoxy)benzoic acid
CID 170909659

Frequently Asked Questions

What is the IUPAC name of 2-[5-carboxy-2-(trifluoromethoxy)phenoxy]carbonyl-4,6-diiodophenolate?
The IUPAC name of 2-[5-carboxy-2-(trifluoromethoxy)phenoxy]carbonyl-4,6-diiodophenolate (CID 170681870) is 2-[5-carboxy-2-(trifluoromethoxy)phenoxy]carbonyl-4,6-diiodophenolate.
What is the SMILES notation for 2-[5-carboxy-2-(trifluoromethoxy)phenoxy]carbonyl-4,6-diiodophenolate?
The canonical SMILES for 2-[5-carboxy-2-(trifluoromethoxy)phenoxy]carbonyl-4,6-diiodophenolate is O=C(O)c1ccc(OC(F)(F)F)c(OC(=O)c2cc(I)cc(I)c2[O-])c1.
What is the InChIKey of 2-[5-carboxy-2-(trifluoromethoxy)phenoxy]carbonyl-4,6-diiodophenolate?
The InChIKey is CGAFYHUJTWIZNH-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H7F3I2O6/c16-15(17,18)26-10-2-1-6(13(22)23)3-11(10)25-14(24)8-4-7(19)5-9(20)12(8)21/h1-5,21H,(H,22,23)/p-1.
What are the key properties of 2-[5-carboxy-2-(trifluoromethoxy)phenoxy]carbonyl-4,6-diiodophenolate?
2-[5-carboxy-2-(trifluoromethoxy)phenoxy]carbonyl-4,6-diiodophenolate has a molecular weight of 593.01 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-carboxy-2-(trifluoromethoxy)phenoxy]carbonyl-4,6-diiodophenolate is sourced from PubChem (CID 170681870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).