sodium;2-bromo-1-(4-bromophenyl)ethanone;1-(4-bromophenyl)-2-hydroxyethanone;acetate

C18H16Br3NaO5 — CID 159147528

IUPACsodium;2-bromo-1-(4-bromophenyl)ethanone;1-(4-bromophenyl)-2-hydroxyethanone;acetate
SMILESCC(=O)[O-].O=C(CBr)c1ccc(Br)cc1.O=C(CO)c1ccc(Br)cc1.[Na+]
InChIInChI=1S/C8H6Br2O.C8H7BrO2.C2H4O2.Na/c9-5-8(11)6-1-3-7(10)4-2-6;9-7-3-1-6(2-4-7)8(11)5-10;1-2(3)4;/h1-4H,5H2;1-4,10H,5H2;1H3,(H,3,4);/q;;;+1/p-1
InChIKeyKIWJEVPYSXBJHE-UHFFFAOYSA-M
MW575.02 g/mol
LogP0.41
Rot. Bonds4

About sodium;2-bromo-1-(4-bromophenyl)ethanone;1-(4-bromophenyl)-2-hydroxyethanone;acetate

sodium;2-bromo-1-(4-bromophenyl)ethanone;1-(4-bromophenyl)-2-hydroxyethanone;acetate (PubChem CID 159147528) has the molecular formula C18H16Br3NaO5 and a molecular weight of 575.02 g/mol. Its IUPAC name is sodium;2-bromo-1-(4-bromophenyl)ethanone;1-(4-bromophenyl)-2-hydroxyethanone;acetate.

Molecular Properties

Compound Namesodium;2-bromo-1-(4-bromophenyl)ethanone;1-(4-bromophenyl)-2-hydroxyethanone;acetate
PubChem CID159147528
Molecular FormulaC18H16Br3NaO5
Molecular Weight575.02 g/mol
Exact Mass571.84
IUPAC Namesodium;2-bromo-1-(4-bromophenyl)ethanone;1-(4-bromophenyl)-2-hydroxyethanone;acetate
SMILESCC(=O)[O-].O=C(CBr)c1ccc(Br)cc1.O=C(CO)c1ccc(Br)cc1.[Na+]
InChIInChI=1S/C8H6Br2O.C8H7BrO2.C2H4O2.Na/c9-5-8(11)6-1-3-7(10)4-2-6;9-7-3-1-6(2-4-7)8(11)5-10;1-2(3)4;/h1-4H,5H2;1-4,10H,5H2;1H3,(H,3,4);/q;;;+1/p-1
InChIKeyKIWJEVPYSXBJHE-UHFFFAOYSA-M
XLogP0.41
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.02
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-bromophenyl)phenyl]-2-hydroxyethanone
CID 123191704
2-bromo-1-[4-(4-bromophenoxy)phenyl]ethanone
CID 59341202
sodium 2-bromo-1-(4-hydroxyphenyl)ethanone
CID 22027058
1-(4-bromophenyl)ethanone;butane
CID 69403420
2-bromo-1-(4-methylphenyl)ethanone;ethane;1-(4-methylphenyl)ethanone
CID 143457171
1-(4-bromophenyl)-3-methylbut-3-en-1-one
CID 79177133
4-(2-bromoacetyl)benzoic acid
CID 2756836
2-(bromoamino)-1-(4-bromophenyl)ethanone
CID 86670861
2-bromo-1-(4-iodophenyl)ethanone;1-(4-iodophenyl)ethanone
CID 159611000
bromomethane;2-bromo-1-phenylethanone;ethane
CID 90907138
1-(4-bromophenyl)-2-phosphanylethanone;hydrobromide
CID 173013220
4-(2-bromoacetyl)benzoyl chloride
CID 57372356

Frequently Asked Questions

What is the IUPAC name of sodium;2-bromo-1-(4-bromophenyl)ethanone;1-(4-bromophenyl)-2-hydroxyethanone;acetate?
The IUPAC name of sodium;2-bromo-1-(4-bromophenyl)ethanone;1-(4-bromophenyl)-2-hydroxyethanone;acetate (CID 159147528) is sodium;2-bromo-1-(4-bromophenyl)ethanone;1-(4-bromophenyl)-2-hydroxyethanone;acetate.
What is the SMILES notation for sodium;2-bromo-1-(4-bromophenyl)ethanone;1-(4-bromophenyl)-2-hydroxyethanone;acetate?
The canonical SMILES for sodium;2-bromo-1-(4-bromophenyl)ethanone;1-(4-bromophenyl)-2-hydroxyethanone;acetate is CC(=O)[O-].O=C(CBr)c1ccc(Br)cc1.O=C(CO)c1ccc(Br)cc1.[Na+].
What is the InChIKey of sodium;2-bromo-1-(4-bromophenyl)ethanone;1-(4-bromophenyl)-2-hydroxyethanone;acetate?
The InChIKey is KIWJEVPYSXBJHE-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H6Br2O.C8H7BrO2.C2H4O2.Na/c9-5-8(11)6-1-3-7(10)4-2-6;9-7-3-1-6(2-4-7)8(11)5-10;1-2(3)4;/h1-4H,5H2;1-4,10H,5H2;1H3,(H,3,4);/q;;;+1/p-1.
What are the key properties of sodium;2-bromo-1-(4-bromophenyl)ethanone;1-(4-bromophenyl)-2-hydroxyethanone;acetate?
sodium;2-bromo-1-(4-bromophenyl)ethanone;1-(4-bromophenyl)-2-hydroxyethanone;acetate has a molecular weight of 575.02 g/mol, XLogP of 0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-bromo-1-(4-bromophenyl)ethanone;1-(4-bromophenyl)-2-hydroxyethanone;acetate is sourced from PubChem (CID 159147528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).