lithium;dihydrogen borate;2-fluorooxy-3-iodobenzoic acid

C7H6BFILiO6 — CID 158017376

IUPAClithium;dihydrogen borate;2-fluorooxy-3-iodobenzoic acid
SMILESO=C(O)c1cccc(I)c1OF.[Li+].[O-]B(O)O
InChIInChI=1S/C7H4FIO3.BH2O3.Li/c8-12-6-4(7(10)11)2-1-3-5(6)9;2-1(3)4;/h1-3H,(H,10,11);2-3H;/q;-1;+1
InChIKeyIEVKDZOAOSPPHX-UHFFFAOYSA-N
MW349.77 g/mol
LogP-3.43
Rot. Bonds2

About lithium;dihydrogen borate;2-fluorooxy-3-iodobenzoic acid

lithium;dihydrogen borate;2-fluorooxy-3-iodobenzoic acid (PubChem CID 158017376) has the molecular formula C7H6BFILiO6 and a molecular weight of 349.77 g/mol. Its IUPAC name is lithium;dihydrogen borate;2-fluorooxy-3-iodobenzoic acid.

Molecular Properties

Compound Namelithium;dihydrogen borate;2-fluorooxy-3-iodobenzoic acid
PubChem CID158017376
Molecular FormulaC7H6BFILiO6
Molecular Weight349.77 g/mol
Exact Mass349.94
IUPAC Namelithium;dihydrogen borate;2-fluorooxy-3-iodobenzoic acid
SMILESO=C(O)c1cccc(I)c1OF.[Li+].[O-]B(O)O
InChIInChI=1S/C7H4FIO3.BH2O3.Li/c8-12-6-4(7(10)11)2-1-3-5(6)9;2-1(3)4;/h1-3H,(H,10,11);2-3H;/q;-1;+1
InChIKeyIEVKDZOAOSPPHX-UHFFFAOYSA-N
XLogP-3.43
TPSA110.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.77
LogP ≤ 5-3.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

lithium;boric acid;2-chlorooxy-3-iodobenzoic acid;hydride
CID 175209513
lithium;hydride;3-iodo-2-iodooxybenzoic acid
CID 173171906
lithium;3-chloro-2-chlorooxybenzoic acid;dihydrogen borate
CID 175155451
3-iodo-2-trimethylsilyloxybenzoic acid
CID 167722923
5-iodoanthracene-1-carboxylic acid
CID 139609518
3-nitro-2-(trifluoromethylsulfonyloxy)benzoic acid
CID 151161089
3-iodo-2-iodosylbenzoic acid
CID 23357360
cerium;tris(naphthalene-1,5-dicarboxylic acid)
CID 162353954
aluminum tris(2-acetyloxy-3-carboxyphenolate)
CID 70582813
3-amino-2-(2-iodophenoxy)benzoic acid
CID 112579765
2-iodobenzene-1,3-dicarboxylic acid;dihydrochloride
CID 174964357
2,3-dinitrooxybenzoic acid
CID 154141552

Frequently Asked Questions

What is the IUPAC name of lithium;dihydrogen borate;2-fluorooxy-3-iodobenzoic acid?
The IUPAC name of lithium;dihydrogen borate;2-fluorooxy-3-iodobenzoic acid (CID 158017376) is lithium;dihydrogen borate;2-fluorooxy-3-iodobenzoic acid.
What is the SMILES notation for lithium;dihydrogen borate;2-fluorooxy-3-iodobenzoic acid?
The canonical SMILES for lithium;dihydrogen borate;2-fluorooxy-3-iodobenzoic acid is O=C(O)c1cccc(I)c1OF.[Li+].[O-]B(O)O.
What is the InChIKey of lithium;dihydrogen borate;2-fluorooxy-3-iodobenzoic acid?
The InChIKey is IEVKDZOAOSPPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4FIO3.BH2O3.Li/c8-12-6-4(7(10)11)2-1-3-5(6)9;2-1(3)4;/h1-3H,(H,10,11);2-3H;/q;-1;+1.
What are the key properties of lithium;dihydrogen borate;2-fluorooxy-3-iodobenzoic acid?
lithium;dihydrogen borate;2-fluorooxy-3-iodobenzoic acid has a molecular weight of 349.77 g/mol, XLogP of -3.43, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;dihydrogen borate;2-fluorooxy-3-iodobenzoic acid is sourced from PubChem (CID 158017376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).