lithium;3-chloro-2-chlorooxybenzoic acid;dihydrogen borate

C7H6BCl2LiO6 — CID 175155451

IUPAClithium;3-chloro-2-chlorooxybenzoic acid;dihydrogen borate
SMILESO=C(O)c1cccc(Cl)c1OCl.[Li+].[O-]B(O)O
InChIInChI=1S/C7H4Cl2O3.BH2O3.Li/c8-5-3-1-2-4(7(10)11)6(5)12-9;2-1(3)4;/h1-3H,(H,10,11);2-3H;/q;-1;+1
InChIKeyXYQKCSKQCPBPFL-UHFFFAOYSA-N
MW274.78 g/mol
LogP-3.11
Rot. Bonds2

About lithium;3-chloro-2-chlorooxybenzoic acid;dihydrogen borate

lithium;3-chloro-2-chlorooxybenzoic acid;dihydrogen borate (PubChem CID 175155451) has the molecular formula C7H6BCl2LiO6 and a molecular weight of 274.78 g/mol. Its IUPAC name is lithium;3-chloro-2-chlorooxybenzoic acid;dihydrogen borate.

Molecular Properties

Compound Namelithium;3-chloro-2-chlorooxybenzoic acid;dihydrogen borate
PubChem CID175155451
Molecular FormulaC7H6BCl2LiO6
Molecular Weight274.78 g/mol
Exact Mass273.98
IUPAC Namelithium;3-chloro-2-chlorooxybenzoic acid;dihydrogen borate
SMILESO=C(O)c1cccc(Cl)c1OCl.[Li+].[O-]B(O)O
InChIInChI=1S/C7H4Cl2O3.BH2O3.Li/c8-5-3-1-2-4(7(10)11)6(5)12-9;2-1(3)4;/h1-3H,(H,10,11);2-3H;/q;-1;+1
InChIKeyXYQKCSKQCPBPFL-UHFFFAOYSA-N
XLogP-3.11
TPSA110.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.78
LogP ≤ 5-3.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 175209513
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3-chloro-2-[(2,6-dichlorophenyl)methoxy]benzoic acid
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2-chlorobenzoic acid;naphthalene-1-carboxylic acid
CID 67612368
3-chloro-2-pentan-3-yloxybenzoic acid
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2-(2-anilino-2-oxoethoxy)-3-chlorobenzoic acid
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3-chloro-2-(2-methoxyphenoxy)benzoic acid
CID 113434883
2-(1-amino-1-oxopropan-2-yl)oxy-3-chlorobenzoic acid
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3-chloro-2-(3,5-dimethylphenoxy)benzoic acid
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3-chloro-2-heptoxybenzoic acid
CID 112611877
3-chloro-2-[(2,6-difluorophenyl)methoxy]benzoic acid
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4,5-dichloronaphthalene-1-carboxylic acid
CID 56990997

Frequently Asked Questions

What is the IUPAC name of lithium;3-chloro-2-chlorooxybenzoic acid;dihydrogen borate?
The IUPAC name of lithium;3-chloro-2-chlorooxybenzoic acid;dihydrogen borate (CID 175155451) is lithium;3-chloro-2-chlorooxybenzoic acid;dihydrogen borate.
What is the SMILES notation for lithium;3-chloro-2-chlorooxybenzoic acid;dihydrogen borate?
The canonical SMILES for lithium;3-chloro-2-chlorooxybenzoic acid;dihydrogen borate is O=C(O)c1cccc(Cl)c1OCl.[Li+].[O-]B(O)O.
What is the InChIKey of lithium;3-chloro-2-chlorooxybenzoic acid;dihydrogen borate?
The InChIKey is XYQKCSKQCPBPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Cl2O3.BH2O3.Li/c8-5-3-1-2-4(7(10)11)6(5)12-9;2-1(3)4;/h1-3H,(H,10,11);2-3H;/q;-1;+1.
What are the key properties of lithium;3-chloro-2-chlorooxybenzoic acid;dihydrogen borate?
lithium;3-chloro-2-chlorooxybenzoic acid;dihydrogen borate has a molecular weight of 274.78 g/mol, XLogP of -3.11, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;3-chloro-2-chlorooxybenzoic acid;dihydrogen borate is sourced from PubChem (CID 175155451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).