triphenylstannyl 2,4,5-trifluoro-3-methoxybenzoate

C26H19F3O3Sn — CID 71425248

IUPACtriphenylstannyl 2,4,5-trifluoro-3-methoxybenzoate
SMILESCOc1c(F)c(F)cc(C(=O)O[Sn](c2ccccc2)(c2ccccc2)c2ccccc2)c1F
InChIInChI=1S/C8H5F3O3.3C6H5.Sn/c1-14-7-5(10)3(8(12)13)2-4(9)6(7)11;3*1-2-4-6-5-3-1;/h2H,1H3,(H,12,13);3*1-5H;/q;;;;+1/p-1
InChIKeyZTBWEOHSJJRBSC-UHFFFAOYSA-M
MW555.14 g/mol
LogP3.94
Rot. Bonds6

About triphenylstannyl 2,4,5-trifluoro-3-methoxybenzoate

triphenylstannyl 2,4,5-trifluoro-3-methoxybenzoate (PubChem CID 71425248) has the molecular formula C26H19F3O3Sn and a molecular weight of 555.14 g/mol. Its IUPAC name is triphenylstannyl 2,4,5-trifluoro-3-methoxybenzoate.

Molecular Properties

Compound Nametriphenylstannyl 2,4,5-trifluoro-3-methoxybenzoate
PubChem CID71425248
Molecular FormulaC26H19F3O3Sn
Molecular Weight555.14 g/mol
Exact Mass556.03
IUPAC Nametriphenylstannyl 2,4,5-trifluoro-3-methoxybenzoate
SMILESCOc1c(F)c(F)cc(C(=O)O[Sn](c2ccccc2)(c2ccccc2)c2ccccc2)c1F
InChIInChI=1S/C8H5F3O3.3C6H5.Sn/c1-14-7-5(10)3(8(12)13)2-4(9)6(7)11;3*1-2-4-6-5-3-1;/h2H,1H3,(H,12,13);3*1-5H;/q;;;;+1/p-1
InChIKeyZTBWEOHSJJRBSC-UHFFFAOYSA-M
XLogP3.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.14
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[(E)-2-(2,4,5-trifluoro-3-methoxybenzoyl)oxyethenyl] 2,4,5-trifluoro-3-methoxybenzoate
CID 153252588
2,4,5-trifluoro-3-methoxybenzoyl chloride
CID 2775281
(3-methylphenyl) 2,4,5-trifluoro-3-methoxybenzoate
CID 91730444
CID 102146515
CID 102146515
4-hydroxybut-2-ynyl 2,4,5-trifluoro-3-methoxybenzoate
CID 87347665
trimethylstannyl 2,3,4,5-tetrafluorobenzoate
CID 71422031
4-fluoro-1-methoxynaphthalene-2-carboxylic acid
CID 66701185
2-hydroxyethyl 2,4,5-trifluoro-3-methoxybenzoate;methanesulfonic acid
CID 87347353
N-(4-bromophenyl)-2,4,5-trifluoro-3-methoxybenzamide
CID 91730460
(2,3-difluorophenyl)-(3,4,5-trifluoro-2-methoxyphenyl)methanone
CID 57049068
(2-aminocyclopropyl)-(2,4,5-trifluoro-3-methoxyphenyl)methanone
CID 141049303
N-butyl-2,4,5-trifluoro-3-methoxybenzamide
CID 91730406

Frequently Asked Questions

What is the IUPAC name of triphenylstannyl 2,4,5-trifluoro-3-methoxybenzoate?
The IUPAC name of triphenylstannyl 2,4,5-trifluoro-3-methoxybenzoate (CID 71425248) is triphenylstannyl 2,4,5-trifluoro-3-methoxybenzoate.
What is the SMILES notation for triphenylstannyl 2,4,5-trifluoro-3-methoxybenzoate?
The canonical SMILES for triphenylstannyl 2,4,5-trifluoro-3-methoxybenzoate is COc1c(F)c(F)cc(C(=O)O[Sn](c2ccccc2)(c2ccccc2)c2ccccc2)c1F.
What is the InChIKey of triphenylstannyl 2,4,5-trifluoro-3-methoxybenzoate?
The InChIKey is ZTBWEOHSJJRBSC-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H5F3O3.3C6H5.Sn/c1-14-7-5(10)3(8(12)13)2-4(9)6(7)11;3*1-2-4-6-5-3-1;/h2H,1H3,(H,12,13);3*1-5H;/q;;;;+1/p-1.
What are the key properties of triphenylstannyl 2,4,5-trifluoro-3-methoxybenzoate?
triphenylstannyl 2,4,5-trifluoro-3-methoxybenzoate has a molecular weight of 555.14 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for triphenylstannyl 2,4,5-trifluoro-3-methoxybenzoate is sourced from PubChem (CID 71425248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).