trisodium;2-benzoyloxypropane-1,2,3-tricarboxylate

C13H9Na3O8 — CID 66980012

IUPACtrisodium;2-benzoyloxypropane-1,2,3-tricarboxylate
SMILESO=C([O-])CC(CC(=O)[O-])(OC(=O)c1ccccc1)C(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C13H12O8.3Na/c14-9(15)6-13(12(19)20,7-10(16)17)21-11(18)8-4-2-1-3-5-8;;;/h1-5H,6-7H2,(H,14,15)(H,16,17)(H,19,20);;;/q;3*+1/p-3
InChIKeyREOUVBTYHMOLGK-UHFFFAOYSA-K
MW362.18 g/mol
LogP-12.38
Rot. Bonds7

About trisodium;2-benzoyloxypropane-1,2,3-tricarboxylate

trisodium;2-benzoyloxypropane-1,2,3-tricarboxylate (PubChem CID 66980012) has the molecular formula C13H9Na3O8 and a molecular weight of 362.18 g/mol. Its IUPAC name is trisodium;2-benzoyloxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametrisodium;2-benzoyloxypropane-1,2,3-tricarboxylate
PubChem CID66980012
Molecular FormulaC13H9Na3O8
Molecular Weight362.18 g/mol
Exact Mass362.00
IUPAC Nametrisodium;2-benzoyloxypropane-1,2,3-tricarboxylate
SMILESO=C([O-])CC(CC(=O)[O-])(OC(=O)c1ccccc1)C(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C13H12O8.3Na/c14-9(15)6-13(12(19)20,7-10(16)17)21-11(18)8-4-2-1-3-5-8;;;/h1-5H,6-7H2,(H,14,15)(H,16,17)(H,19,20);;;/q;3*+1/p-3
InChIKeyREOUVBTYHMOLGK-UHFFFAOYSA-K
XLogP-12.38
TPSA146.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.18
LogP ≤ 5-12.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

CID 162139404
CID 162139404
1,1,2-triiodoethyl benzoate
CID 175454929
hexapotassium;benzoic acid;hydrogen carbonate;2-hydroxypropane-1,2,3-tricarboxylate;chloride;hydroxide
CID 158087635
phenylphosphanium;2,2,2-trifluoroacetate
CID 162300055
diazanium;benzoic acid;butanedioate
CID 172678265
2-benzyl-2-phenylmethoxybutanedioate;dibenzyltin(2+)
CID 66766072
triphenoxymethyl benzoate
CID 66798550
2,2-dibenzoyloxy-4-(dimethylamino)-4-oxobutanoic acid
CID 142472015
2,4-dibenzoyloxy-2-methyl-4-oxobutanoic acid
CID 90887903
benzoyl benzenecarboperoxoate;trioxirane
CID 174834892
azanium benzenecarboperoxoate
CID 141076857
2-methylpentan-2-yl benzoate;hydrate
CID 162320835

Frequently Asked Questions

What is the IUPAC name of trisodium;2-benzoyloxypropane-1,2,3-tricarboxylate?
The IUPAC name of trisodium;2-benzoyloxypropane-1,2,3-tricarboxylate (CID 66980012) is trisodium;2-benzoyloxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for trisodium;2-benzoyloxypropane-1,2,3-tricarboxylate?
The canonical SMILES for trisodium;2-benzoyloxypropane-1,2,3-tricarboxylate is O=C([O-])CC(CC(=O)[O-])(OC(=O)c1ccccc1)C(=O)[O-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;2-benzoyloxypropane-1,2,3-tricarboxylate?
The InChIKey is REOUVBTYHMOLGK-UHFFFAOYSA-K. The full InChI is InChI=1S/C13H12O8.3Na/c14-9(15)6-13(12(19)20,7-10(16)17)21-11(18)8-4-2-1-3-5-8;;;/h1-5H,6-7H2,(H,14,15)(H,16,17)(H,19,20);;;/q;3*+1/p-3.
What are the key properties of trisodium;2-benzoyloxypropane-1,2,3-tricarboxylate?
trisodium;2-benzoyloxypropane-1,2,3-tricarboxylate has a molecular weight of 362.18 g/mol, XLogP of -12.38, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;2-benzoyloxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 66980012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).