2-[2-(hydroperoxymethyl)phenyl]sulfanyl-4-oxopentanoic acid

C12H14O5S — CID 59927936

IUPAC2-[2-(hydroperoxymethyl)phenyl]sulfanyl-4-oxopentanoic acid
SMILESCC(=O)CC(Sc1ccccc1COO)C(=O)O
InChIInChI=1S/C12H14O5S/c1-8(13)6-11(12(14)15)18-10-5-3-2-4-9(10)7-17-16/h2-5,11,16H,6-7H2,1H3,(H,14,15)
InChIKeyLINRFJVKLUVLKQ-UHFFFAOYSA-N
MW270.31 g/mol
LogP2.20
Rot. Bonds7

About 2-[2-(hydroperoxymethyl)phenyl]sulfanyl-4-oxopentanoic acid

2-[2-(hydroperoxymethyl)phenyl]sulfanyl-4-oxopentanoic acid (PubChem CID 59927936) has the molecular formula C12H14O5S and a molecular weight of 270.31 g/mol. Its IUPAC name is 2-[2-(hydroperoxymethyl)phenyl]sulfanyl-4-oxopentanoic acid.

Molecular Properties

Compound Name2-[2-(hydroperoxymethyl)phenyl]sulfanyl-4-oxopentanoic acid
PubChem CID59927936
Molecular FormulaC12H14O5S
Molecular Weight270.31 g/mol
Exact Mass270.06
IUPAC Name2-[2-(hydroperoxymethyl)phenyl]sulfanyl-4-oxopentanoic acid
SMILESCC(=O)CC(Sc1ccccc1COO)C(=O)O
InChIInChI=1S/C12H14O5S/c1-8(13)6-11(12(14)15)18-10-5-3-2-4-9(10)7-17-16/h2-5,11,16H,6-7H2,1H3,(H,14,15)
InChIKeyLINRFJVKLUVLKQ-UHFFFAOYSA-N
XLogP2.20
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[2-(carboxymethyl)phenyl]sulfanylbutanoic acid
CID 91880343
2-[2-(carboxymethyl)phenyl]sulfanylpropanoic acid
CID 10444309
3-(2-methoxyphenyl)-2-phenylsulfanylpropanoic acid
CID 133240979
2-(2-propan-2-ylsulfanylphenyl)acetic acid
CID 12533893
3-benzylhexane-2,5-dione
CID 58379257
1-[2-(methoxymethyl)phenyl]propan-2-one
CID 83874886
benzyl 3-acetyl-5-oxohexanoate
CID 90944680
2-(1-carboxybutylsulfanyl)benzoic acid
CID 71364453
(2S)-2-benzyl-4-sulfanylidenepentanoic acid
CID 87997120
4-hydroxy-4-phenylmethoxybutan-2-one
CID 130149628
(4S)-4-phenylmethoxypentan-2-one
CID 13214355
(2R)-2-phenylsulfanylbutanoic acid
CID 10058517

Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroperoxymethyl)phenyl]sulfanyl-4-oxopentanoic acid?
The IUPAC name of 2-[2-(hydroperoxymethyl)phenyl]sulfanyl-4-oxopentanoic acid (CID 59927936) is 2-[2-(hydroperoxymethyl)phenyl]sulfanyl-4-oxopentanoic acid.
What is the SMILES notation for 2-[2-(hydroperoxymethyl)phenyl]sulfanyl-4-oxopentanoic acid?
The canonical SMILES for 2-[2-(hydroperoxymethyl)phenyl]sulfanyl-4-oxopentanoic acid is CC(=O)CC(Sc1ccccc1COO)C(=O)O.
What is the InChIKey of 2-[2-(hydroperoxymethyl)phenyl]sulfanyl-4-oxopentanoic acid?
The InChIKey is LINRFJVKLUVLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5S/c1-8(13)6-11(12(14)15)18-10-5-3-2-4-9(10)7-17-16/h2-5,11,16H,6-7H2,1H3,(H,14,15).
What are the key properties of 2-[2-(hydroperoxymethyl)phenyl]sulfanyl-4-oxopentanoic acid?
2-[2-(hydroperoxymethyl)phenyl]sulfanyl-4-oxopentanoic acid has a molecular weight of 270.31 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroperoxymethyl)phenyl]sulfanyl-4-oxopentanoic acid is sourced from PubChem (CID 59927936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).