barium(2+);3-phenylphthalate

C14H8BaO4 — CID 141391844

IUPACbarium(2+);3-phenylphthalate
SMILESO=C([O-])c1cccc(-c2ccccc2)c1C(=O)[O-].[Ba+2]
InChIInChI=1S/C14H10O4.Ba/c15-13(16)11-8-4-7-10(12(11)14(17)18)9-5-2-1-3-6-9;/h1-8H,(H,15,16)(H,17,18);/q;+2/p-2
InChIKeyYLOYONSHWZIKBF-UHFFFAOYSA-L
MW377.54 g/mol
LogP-0.30
Rot. Bonds3

About barium(2+);3-phenylphthalate

barium(2+);3-phenylphthalate (PubChem CID 141391844) has the molecular formula C14H8BaO4 and a molecular weight of 377.54 g/mol. Its IUPAC name is barium(2+);3-phenylphthalate.

Molecular Properties

Compound Namebarium(2+);3-phenylphthalate
PubChem CID141391844
Molecular FormulaC14H8BaO4
Molecular Weight377.54 g/mol
Exact Mass377.95
IUPAC Namebarium(2+);3-phenylphthalate
SMILESO=C([O-])c1cccc(-c2ccccc2)c1C(=O)[O-].[Ba+2]
InChIInChI=1S/C14H10O4.Ba/c15-13(16)11-8-4-7-10(12(11)14(17)18)9-5-2-1-3-6-9;/h1-8H,(H,15,16)(H,17,18);/q;+2/p-2
InChIKeyYLOYONSHWZIKBF-UHFFFAOYSA-L
XLogP-0.30
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.54
LogP ≤ 5-0.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

dilithium;3-phenylphthalate
CID 130387255
trimagnesium bis(benzene-1,2,3-tricarboxylate)
CID 67068179
3-phenylphthalic acid;dihydrobromide
CID 67683459
disodium;4,5-diphenylphthalate
CID 134868371
azulene-1,3-dicarboxylate
CID 140764257
3-phenyl-2-sulfanylcarbonylbenzoic acid
CID 88677221
2-hydroxy-1-[2-(2-hydroxyacetyl)-3-phenylphenyl]ethanone
CID 173305848
2-hydroxy-3-phenylbenzoic acid;hydrate
CID 141168272
2-benzoyl-6-phenylbenzoic acid
CID 174388121
2-carboxybenzoate;thallium(1+)
CID 101403196
sodium 2,3-dicarboxybenzoate
CID 166682302
strontium;barium(2+);phthalate;zirconium(4+)
CID 174634619

Frequently Asked Questions

What is the IUPAC name of barium(2+);3-phenylphthalate?
The IUPAC name of barium(2+);3-phenylphthalate (CID 141391844) is barium(2+);3-phenylphthalate.
What is the SMILES notation for barium(2+);3-phenylphthalate?
The canonical SMILES for barium(2+);3-phenylphthalate is O=C([O-])c1cccc(-c2ccccc2)c1C(=O)[O-].[Ba+2].
What is the InChIKey of barium(2+);3-phenylphthalate?
The InChIKey is YLOYONSHWZIKBF-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H10O4.Ba/c15-13(16)11-8-4-7-10(12(11)14(17)18)9-5-2-1-3-6-9;/h1-8H,(H,15,16)(H,17,18);/q;+2/p-2.
What are the key properties of barium(2+);3-phenylphthalate?
barium(2+);3-phenylphthalate has a molecular weight of 377.54 g/mol, XLogP of -0.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);3-phenylphthalate is sourced from PubChem (CID 141391844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).