sodium;(4-bromophenyl) ethaneperoxoate;hydride

C8H8BrNaO3 — CID 175143397

IUPACsodium;(4-bromophenyl) ethaneperoxoate;hydride
SMILESCC(=O)OOc1ccc(Br)cc1.[H-].[Na+]
InChIInChI=1S/C8H7BrO3.Na.H/c1-6(10)11-12-8-4-2-7(9)3-5-8;;/h2-5H,1H3;;/q;+1;-1
InChIKeyAVVPCSMIIHEGOM-UHFFFAOYSA-N
MW255.04 g/mol
LogP-0.58
Rot. Bonds2

About sodium;(4-bromophenyl) ethaneperoxoate;hydride

sodium;(4-bromophenyl) ethaneperoxoate;hydride (PubChem CID 175143397) has the molecular formula C8H8BrNaO3 and a molecular weight of 255.04 g/mol. Its IUPAC name is sodium;(4-bromophenyl) ethaneperoxoate;hydride.

Molecular Properties

Compound Namesodium;(4-bromophenyl) ethaneperoxoate;hydride
PubChem CID175143397
Molecular FormulaC8H8BrNaO3
Molecular Weight255.04 g/mol
Exact Mass253.96
IUPAC Namesodium;(4-bromophenyl) ethaneperoxoate;hydride
SMILESCC(=O)OOc1ccc(Br)cc1.[H-].[Na+]
InChIInChI=1S/C8H7BrO3.Na.H/c1-6(10)11-12-8-4-2-7(9)3-5-8;;/h2-5H,1H3;;/q;+1;-1
InChIKeyAVVPCSMIIHEGOM-UHFFFAOYSA-N
XLogP-0.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.04
LogP ≤ 5-0.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

CID 53446480
CID 53446480
(4-bromophenyl) N-propan-2-ylcarbamoperoxoate
CID 170339257
(3,4-dihydroxyphenyl) ethaneperoxoate
CID 175845738
[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl] ethaneperoxoate
CID 150539883
(4-bromophenyl) azetidine-1-carboperoxoate
CID 168984671
ethane;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] ethaneperoxoate
CID 91574061
acetyl 4-bromobenzoate
CID 12637961
(3-amino-4-fluorophenyl) ethaneperoxoate
CID 90010453
(4-formyl-3-methylphenyl) ethaneperoxoate
CID 158707388
[3-acetyloxy-2-(4-bromophenoxy)propyl] acetate
CID 125479775
(Z)-4-(4-bromophenyl)pent-3-en-2-one
CID 23336317
(4-bromophenyl) hypochlorite
CID 141436103

Frequently Asked Questions

What is the IUPAC name of sodium;(4-bromophenyl) ethaneperoxoate;hydride?
The IUPAC name of sodium;(4-bromophenyl) ethaneperoxoate;hydride (CID 175143397) is sodium;(4-bromophenyl) ethaneperoxoate;hydride.
What is the SMILES notation for sodium;(4-bromophenyl) ethaneperoxoate;hydride?
The canonical SMILES for sodium;(4-bromophenyl) ethaneperoxoate;hydride is CC(=O)OOc1ccc(Br)cc1.[H-].[Na+].
What is the InChIKey of sodium;(4-bromophenyl) ethaneperoxoate;hydride?
The InChIKey is AVVPCSMIIHEGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO3.Na.H/c1-6(10)11-12-8-4-2-7(9)3-5-8;;/h2-5H,1H3;;/q;+1;-1.
What are the key properties of sodium;(4-bromophenyl) ethaneperoxoate;hydride?
sodium;(4-bromophenyl) ethaneperoxoate;hydride has a molecular weight of 255.04 g/mol, XLogP of -0.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(4-bromophenyl) ethaneperoxoate;hydride is sourced from PubChem (CID 175143397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).