2-difluorothallanyloxybenzoic acid;2-methoxybenzoic acid

C15H13F2O6Tl — CID 142039253

IUPAC2-difluorothallanyloxybenzoic acid;2-methoxybenzoic acid
SMILESCOc1ccccc1C(=O)O.O=C(O)c1ccccc1O[Tl](F)F
InChIInChI=1S/C8H8O3.C7H6O3.2FH.Tl/c1-11-7-5-3-2-4-6(7)8(9)10;8-6-4-2-1-3-5(6)7(9)10;;;/h2-5H,1H3,(H,9,10);1-4,8H,(H,9,10);2*1H;/q;;;;+3/p-3
InChIKeyHQJDLBBZYYBZAE-UHFFFAOYSA-K
MW531.64 g/mol
LogP3.08
Rot. Bonds5

About 2-difluorothallanyloxybenzoic acid;2-methoxybenzoic acid

2-difluorothallanyloxybenzoic acid;2-methoxybenzoic acid (PubChem CID 142039253) has the molecular formula C15H13F2O6Tl and a molecular weight of 531.64 g/mol. Its IUPAC name is 2-difluorothallanyloxybenzoic acid;2-methoxybenzoic acid.

Molecular Properties

Compound Name2-difluorothallanyloxybenzoic acid;2-methoxybenzoic acid
PubChem CID142039253
Molecular FormulaC15H13F2O6Tl
Molecular Weight531.64 g/mol
Exact Mass532.04
IUPAC Name2-difluorothallanyloxybenzoic acid;2-methoxybenzoic acid
SMILESCOc1ccccc1C(=O)O.O=C(O)c1ccccc1O[Tl](F)F
InChIInChI=1S/C8H8O3.C7H6O3.2FH.Tl/c1-11-7-5-3-2-4-6(7)8(9)10;8-6-4-2-1-3-5(6)7(9)10;;;/h2-5H,1H3,(H,9,10);1-4,8H,(H,9,10);2*1H;/q;;;;+3/p-3
InChIKeyHQJDLBBZYYBZAE-UHFFFAOYSA-K
XLogP3.08
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.64
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 130236181
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CID 18793456
calcium bis(2-carboxy-6-methoxyphenolate)
CID 158722601
2-[2-(2-methoxyphenyl)phenyl]benzoic acid
CID 67896375
2-fluorosulfonyloxybenzoic acid
CID 130224552
2-(3,5-dimethoxy-4-nitrophenoxy)benzoic acid
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1,3-bis(2-methoxyphenyl)propane-1,3-dione
CID 15664665
2-methoxybenzoyl iodide
CID 139677083
CID 135043978
CID 135043978
2-fluoro-1-(2-methoxyphenyl)ethanone
CID 11816076
2,4,4-trifluoro-1-(2-methoxyphenyl)butane-1,3-dione
CID 87600233

Frequently Asked Questions

What is the IUPAC name of 2-difluorothallanyloxybenzoic acid;2-methoxybenzoic acid?
The IUPAC name of 2-difluorothallanyloxybenzoic acid;2-methoxybenzoic acid (CID 142039253) is 2-difluorothallanyloxybenzoic acid;2-methoxybenzoic acid.
What is the SMILES notation for 2-difluorothallanyloxybenzoic acid;2-methoxybenzoic acid?
The canonical SMILES for 2-difluorothallanyloxybenzoic acid;2-methoxybenzoic acid is COc1ccccc1C(=O)O.O=C(O)c1ccccc1O[Tl](F)F.
What is the InChIKey of 2-difluorothallanyloxybenzoic acid;2-methoxybenzoic acid?
The InChIKey is HQJDLBBZYYBZAE-UHFFFAOYSA-K. The full InChI is InChI=1S/C8H8O3.C7H6O3.2FH.Tl/c1-11-7-5-3-2-4-6(7)8(9)10;8-6-4-2-1-3-5(6)7(9)10;;;/h2-5H,1H3,(H,9,10);1-4,8H,(H,9,10);2*1H;/q;;;;+3/p-3.
What are the key properties of 2-difluorothallanyloxybenzoic acid;2-methoxybenzoic acid?
2-difluorothallanyloxybenzoic acid;2-methoxybenzoic acid has a molecular weight of 531.64 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-difluorothallanyloxybenzoic acid;2-methoxybenzoic acid is sourced from PubChem (CID 142039253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).