1,1,1,3,3,3-hexafluoro-2-[2-(2-fluoro-4-iodobenzoyl)oxyethoxycarbonyl]propan-2-olate

C13H7F7IO5- — CID 162508572

IUPAC1,1,1,3,3,3-hexafluoro-2-[2-(2-fluoro-4-iodobenzoyl)oxyethoxycarbonyl]propan-2-olate
SMILESO=C(OCCOC(=O)C([O-])(C(F)(F)F)C(F)(F)F)c1ccc(I)cc1F
InChIInChI=1S/C13H7F7IO5/c14-8-5-6(21)1-2-7(8)9(22)25-3-4-26-10(23)11(24,12(15,16)17)13(18,19)20/h1-2,5H,3-4H2/q-1
InChIKeyLRABRHJLIOVHJB-UHFFFAOYSA-N
MW503.08 g/mol
LogP2.35
Rot. Bonds5

About 1,1,1,3,3,3-hexafluoro-2-[2-(2-fluoro-4-iodobenzoyl)oxyethoxycarbonyl]propan-2-olate

1,1,1,3,3,3-hexafluoro-2-[2-(2-fluoro-4-iodobenzoyl)oxyethoxycarbonyl]propan-2-olate (PubChem CID 162508572) has the molecular formula C13H7F7IO5- and a molecular weight of 503.08 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[2-(2-fluoro-4-iodobenzoyl)oxyethoxycarbonyl]propan-2-olate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[2-(2-fluoro-4-iodobenzoyl)oxyethoxycarbonyl]propan-2-olate
PubChem CID162508572
Molecular FormulaC13H7F7IO5-
Molecular Weight503.08 g/mol
Exact Mass502.92
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[2-(2-fluoro-4-iodobenzoyl)oxyethoxycarbonyl]propan-2-olate
SMILESO=C(OCCOC(=O)C([O-])(C(F)(F)F)C(F)(F)F)c1ccc(I)cc1F
InChIInChI=1S/C13H7F7IO5/c14-8-5-6(21)1-2-7(8)9(22)25-3-4-26-10(23)11(24,12(15,16)17)13(18,19)20/h1-2,5H,3-4H2/q-1
InChIKeyLRABRHJLIOVHJB-UHFFFAOYSA-N
XLogP2.35
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.08
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1,1,1,3,3,3-hexafluoro-2-[2-(2-fluoro-4-iodobenzoyl)oxyethoxycarbonyl]propan-2-olate with MolForge

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Related Compounds

2-[2-(3-bromobenzoyl)oxyethoxycarbonyl]-1,1,1,3,3,3-hexafluoropropan-2-olate
CID 162509361
2-methoxyethyl 2,4-difluorobenzoate
CID 78830751
2-methoxyethyl 2-fluoro-4-methylbenzoate
CID 79872980
2,2,2-trifluoroethyl 2,4-difluorobenzoate
CID 22149746
2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 2,4,6-trifluorobenzoate
CID 162508993
ethyl 2-fluoro-4-(4-iodophenyl)sulfanylbenzoate
CID 91878069
2-propoxyethyl 4-amino-2-fluorobenzoate
CID 55231855
bis(2-butoxyethyl) 4-iodobenzene-1,2-dicarboxylate
CID 125479234
3-fluoropropyl 4-amino-2-fluorobenzoate
CID 81113664
ethyl 5-iodo-2-(trifluoromethyl)benzoate
CID 129319225
3-silylpropyl 2-hydroxy-4-iodobenzoate
CID 162159674
2-(2-methoxyethoxy)ethyl 2-amino-5-iodobenzoate
CID 112548868

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[2-(2-fluoro-4-iodobenzoyl)oxyethoxycarbonyl]propan-2-olate?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[2-(2-fluoro-4-iodobenzoyl)oxyethoxycarbonyl]propan-2-olate (CID 162508572) is 1,1,1,3,3,3-hexafluoro-2-[2-(2-fluoro-4-iodobenzoyl)oxyethoxycarbonyl]propan-2-olate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[2-(2-fluoro-4-iodobenzoyl)oxyethoxycarbonyl]propan-2-olate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[2-(2-fluoro-4-iodobenzoyl)oxyethoxycarbonyl]propan-2-olate is O=C(OCCOC(=O)C([O-])(C(F)(F)F)C(F)(F)F)c1ccc(I)cc1F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[2-(2-fluoro-4-iodobenzoyl)oxyethoxycarbonyl]propan-2-olate?
The InChIKey is LRABRHJLIOVHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F7IO5/c14-8-5-6(21)1-2-7(8)9(22)25-3-4-26-10(23)11(24,12(15,16)17)13(18,19)20/h1-2,5H,3-4H2/q-1.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[2-(2-fluoro-4-iodobenzoyl)oxyethoxycarbonyl]propan-2-olate?
1,1,1,3,3,3-hexafluoro-2-[2-(2-fluoro-4-iodobenzoyl)oxyethoxycarbonyl]propan-2-olate has a molecular weight of 503.08 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[2-(2-fluoro-4-iodobenzoyl)oxyethoxycarbonyl]propan-2-olate is sourced from PubChem (CID 162508572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).