potassium;methyl 4-(acetyloxymethyl)-3-bromobenzoate;methyl 3-bromo-4-(bromomethyl)benzoate;acetate

C22H22Br3KO8 — CID 158473412

IUPACpotassium;methyl 4-(acetyloxymethyl)-3-bromobenzoate;methyl 3-bromo-4-(bromomethyl)benzoate;acetate
SMILESCC(=O)[O-].COC(=O)c1ccc(CBr)c(Br)c1.COC(=O)c1ccc(COC(C)=O)c(Br)c1.[K+]
InChIInChI=1S/C11H11BrO4.C9H8Br2O2.C2H4O2.K/c1-7(13)16-6-9-4-3-8(5-10(9)12)11(14)15-2;1-13-9(12)6-2-3-7(5-10)8(11)4-6;1-2(3)4;/h3-5H,6H2,1-2H3;2-4H,5H2,1H3;1H3,(H,3,4);/q;;;+1/p-1
InChIKeyHGQAASGLZQAADG-UHFFFAOYSA-M
MW693.22 g/mol
LogP1.19
Rot. Bonds5

About potassium;methyl 4-(acetyloxymethyl)-3-bromobenzoate;methyl 3-bromo-4-(bromomethyl)benzoate;acetate

potassium;methyl 4-(acetyloxymethyl)-3-bromobenzoate;methyl 3-bromo-4-(bromomethyl)benzoate;acetate (PubChem CID 158473412) has the molecular formula C22H22Br3KO8 and a molecular weight of 693.22 g/mol. Its IUPAC name is potassium;methyl 4-(acetyloxymethyl)-3-bromobenzoate;methyl 3-bromo-4-(bromomethyl)benzoate;acetate.

Molecular Properties

Compound Namepotassium;methyl 4-(acetyloxymethyl)-3-bromobenzoate;methyl 3-bromo-4-(bromomethyl)benzoate;acetate
PubChem CID158473412
Molecular FormulaC22H22Br3KO8
Molecular Weight693.22 g/mol
Exact Mass689.85
IUPAC Namepotassium;methyl 4-(acetyloxymethyl)-3-bromobenzoate;methyl 3-bromo-4-(bromomethyl)benzoate;acetate
SMILESCC(=O)[O-].COC(=O)c1ccc(CBr)c(Br)c1.COC(=O)c1ccc(COC(C)=O)c(Br)c1.[K+]
InChIInChI=1S/C11H11BrO4.C9H8Br2O2.C2H4O2.K/c1-7(13)16-6-9-4-3-8(5-10(9)12)11(14)15-2;1-13-9(12)6-2-3-7(5-10)8(11)4-6;1-2(3)4;/h3-5H,6H2,1-2H3;2-4H,5H2,1H3;1H3,(H,3,4);/q;;;+1/p-1
InChIKeyHGQAASGLZQAADG-UHFFFAOYSA-M
XLogP1.19
TPSA119.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500693.22
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(acetyloxymethyl)-4-bromobenzoate
CID 22574808
methyl 4-(aminomethyl)-3-bromobenzoate
CID 53419661
methyl 3-bromo-4-[(2-methylpropan-2-yl)oxymethyl]benzoate
CID 102765427
acetonitrile;methane;methyl 3-bromo-4-(bromomethyl)benzoate;methyl 3-bromo-4-(fluoromethyl)benzoate
CID 159239339
methyl 3-bromo-4-(1-methoxypropan-2-yloxymethyl)benzoate
CID 102765540
methyl 3-bromo-4-(phenoxymethyl)benzoate
CID 957497
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
methyl 3-bromo-4-(1,1,1-trifluoropropan-2-yloxymethyl)benzoate
CID 102765566
methyl 4-(bromomethyl)-3-hydrazinylbenzoate
CID 130783050
methyl 3-bromo-4-[(2,4-dichlorophenoxy)methyl]benzoate
CID 102765334
ethyl 3-bromo-4-(methoxymethyl)benzoate
CID 81430155
methyl 3-bromo-4-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]benzoate
CID 102766892

Frequently Asked Questions

What is the IUPAC name of potassium;methyl 4-(acetyloxymethyl)-3-bromobenzoate;methyl 3-bromo-4-(bromomethyl)benzoate;acetate?
The IUPAC name of potassium;methyl 4-(acetyloxymethyl)-3-bromobenzoate;methyl 3-bromo-4-(bromomethyl)benzoate;acetate (CID 158473412) is potassium;methyl 4-(acetyloxymethyl)-3-bromobenzoate;methyl 3-bromo-4-(bromomethyl)benzoate;acetate.
What is the SMILES notation for potassium;methyl 4-(acetyloxymethyl)-3-bromobenzoate;methyl 3-bromo-4-(bromomethyl)benzoate;acetate?
The canonical SMILES for potassium;methyl 4-(acetyloxymethyl)-3-bromobenzoate;methyl 3-bromo-4-(bromomethyl)benzoate;acetate is CC(=O)[O-].COC(=O)c1ccc(CBr)c(Br)c1.COC(=O)c1ccc(COC(C)=O)c(Br)c1.[K+].
What is the InChIKey of potassium;methyl 4-(acetyloxymethyl)-3-bromobenzoate;methyl 3-bromo-4-(bromomethyl)benzoate;acetate?
The InChIKey is HGQAASGLZQAADG-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H11BrO4.C9H8Br2O2.C2H4O2.K/c1-7(13)16-6-9-4-3-8(5-10(9)12)11(14)15-2;1-13-9(12)6-2-3-7(5-10)8(11)4-6;1-2(3)4;/h3-5H,6H2,1-2H3;2-4H,5H2,1H3;1H3,(H,3,4);/q;;;+1/p-1.
What are the key properties of potassium;methyl 4-(acetyloxymethyl)-3-bromobenzoate;methyl 3-bromo-4-(bromomethyl)benzoate;acetate?
potassium;methyl 4-(acetyloxymethyl)-3-bromobenzoate;methyl 3-bromo-4-(bromomethyl)benzoate;acetate has a molecular weight of 693.22 g/mol, XLogP of 1.19, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;methyl 4-(acetyloxymethyl)-3-bromobenzoate;methyl 3-bromo-4-(bromomethyl)benzoate;acetate is sourced from PubChem (CID 158473412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).