2-[2-(3-bromobenzoyl)oxyethoxycarbonyl]-1,1,1,3,3,3-hexafluoropropan-2-olate

C13H8BrF6O5- — CID 162509361

IUPAC2-[2-(3-bromobenzoyl)oxyethoxycarbonyl]-1,1,1,3,3,3-hexafluoropropan-2-olate
SMILESO=C(OCCOC(=O)C([O-])(C(F)(F)F)C(F)(F)F)c1cccc(Br)c1
InChIInChI=1S/C13H8BrF6O5/c14-8-3-1-2-7(6-8)9(21)24-4-5-25-10(22)11(23,12(15,16)17)13(18,19)20/h1-3,6H,4-5H2/q-1
InChIKeyODLYDTOQONHSJU-UHFFFAOYSA-N
MW438.09 g/mol
LogP2.37
Rot. Bonds5

About 2-[2-(3-bromobenzoyl)oxyethoxycarbonyl]-1,1,1,3,3,3-hexafluoropropan-2-olate

2-[2-(3-bromobenzoyl)oxyethoxycarbonyl]-1,1,1,3,3,3-hexafluoropropan-2-olate (PubChem CID 162509361) has the molecular formula C13H8BrF6O5- and a molecular weight of 438.09 g/mol. Its IUPAC name is 2-[2-(3-bromobenzoyl)oxyethoxycarbonyl]-1,1,1,3,3,3-hexafluoropropan-2-olate.

Molecular Properties

Compound Name2-[2-(3-bromobenzoyl)oxyethoxycarbonyl]-1,1,1,3,3,3-hexafluoropropan-2-olate
PubChem CID162509361
Molecular FormulaC13H8BrF6O5-
Molecular Weight438.09 g/mol
Exact Mass436.95
IUPAC Name2-[2-(3-bromobenzoyl)oxyethoxycarbonyl]-1,1,1,3,3,3-hexafluoropropan-2-olate
SMILESO=C(OCCOC(=O)C([O-])(C(F)(F)F)C(F)(F)F)c1cccc(Br)c1
InChIInChI=1S/C13H8BrF6O5/c14-8-3-1-2-7(6-8)9(21)24-4-5-25-10(22)11(23,12(15,16)17)13(18,19)20/h1-3,6H,4-5H2/q-1
InChIKeyODLYDTOQONHSJU-UHFFFAOYSA-N
XLogP2.37
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.09
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(3-bromobenzoyl)oxypentyl 3-bromobenzoate
CID 91694636
2-[tert-butyl(methyl)amino]ethyl 3-bromobenzoate
CID 659599
2-(dimethylamino)ethyl 3-bromobenzoate;hydrochloride
CID 2912299
propyl 3-bromobenzoate;sulfuryl dichloride
CID 174381854
but-2-ynyl 3-bromobenzoate
CID 71391347
1,1,1,3,3,3-hexafluoro-2-[2-(2-fluoro-4-iodobenzoyl)oxyethoxycarbonyl]propan-2-olate
CID 162508572
2-ethoxyethyl 3-(trifluoromethyl)benzoate
CID 78788467
2-(1-adamantyl)ethyl 3-bromobenzoate
CID 585353
[2-(3-bromophenyl)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 2461783
3-[2-(4-carboxybenzoyl)oxyethoxycarbonyl]benzoic acid
CID 67316168
3-[4-(3-carboxybenzoyl)oxybutoxycarbonyl]benzoic acid
CID 22226160
2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate
CID 23185550

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromobenzoyl)oxyethoxycarbonyl]-1,1,1,3,3,3-hexafluoropropan-2-olate?
The IUPAC name of 2-[2-(3-bromobenzoyl)oxyethoxycarbonyl]-1,1,1,3,3,3-hexafluoropropan-2-olate (CID 162509361) is 2-[2-(3-bromobenzoyl)oxyethoxycarbonyl]-1,1,1,3,3,3-hexafluoropropan-2-olate.
What is the SMILES notation for 2-[2-(3-bromobenzoyl)oxyethoxycarbonyl]-1,1,1,3,3,3-hexafluoropropan-2-olate?
The canonical SMILES for 2-[2-(3-bromobenzoyl)oxyethoxycarbonyl]-1,1,1,3,3,3-hexafluoropropan-2-olate is O=C(OCCOC(=O)C([O-])(C(F)(F)F)C(F)(F)F)c1cccc(Br)c1.
What is the InChIKey of 2-[2-(3-bromobenzoyl)oxyethoxycarbonyl]-1,1,1,3,3,3-hexafluoropropan-2-olate?
The InChIKey is ODLYDTOQONHSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF6O5/c14-8-3-1-2-7(6-8)9(21)24-4-5-25-10(22)11(23,12(15,16)17)13(18,19)20/h1-3,6H,4-5H2/q-1.
What are the key properties of 2-[2-(3-bromobenzoyl)oxyethoxycarbonyl]-1,1,1,3,3,3-hexafluoropropan-2-olate?
2-[2-(3-bromobenzoyl)oxyethoxycarbonyl]-1,1,1,3,3,3-hexafluoropropan-2-olate has a molecular weight of 438.09 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromobenzoyl)oxyethoxycarbonyl]-1,1,1,3,3,3-hexafluoropropan-2-olate is sourced from PubChem (CID 162509361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).