methylsulfonyl propaneperoxoate

C4H8O5S — CID 21466678

IUPACmethylsulfonyl propaneperoxoate
SMILESCCC(=O)OOS(C)(=O)=O
InChIInChI=1S/C4H8O5S/c1-3-4(5)8-9-10(2,6)7/h3H2,1-2H3
InChIKeyCIRDHFZRWKFOKV-UHFFFAOYSA-N
MW168.17 g/mol
LogP-0.17
Rot. Bonds3

About methylsulfonyl propaneperoxoate

methylsulfonyl propaneperoxoate (PubChem CID 21466678) has the molecular formula C4H8O5S and a molecular weight of 168.17 g/mol. Its IUPAC name is methylsulfonyl propaneperoxoate.

Molecular Properties

Compound Namemethylsulfonyl propaneperoxoate
PubChem CID21466678
Molecular FormulaC4H8O5S
Molecular Weight168.17 g/mol
Exact Mass168.01
IUPAC Namemethylsulfonyl propaneperoxoate
SMILESCCC(=O)OOS(C)(=O)=O
InChIInChI=1S/C4H8O5S/c1-3-4(5)8-9-10(2,6)7/h3H2,1-2H3
InChIKeyCIRDHFZRWKFOKV-UHFFFAOYSA-N
XLogP-0.17
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.17
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of methylsulfonyl propaneperoxoate?
The IUPAC name of methylsulfonyl propaneperoxoate (CID 21466678) is methylsulfonyl propaneperoxoate.
What is the SMILES notation for methylsulfonyl propaneperoxoate?
The canonical SMILES for methylsulfonyl propaneperoxoate is CCC(=O)OOS(C)(=O)=O.
What is the InChIKey of methylsulfonyl propaneperoxoate?
The InChIKey is CIRDHFZRWKFOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O5S/c1-3-4(5)8-9-10(2,6)7/h3H2,1-2H3.
What are the key properties of methylsulfonyl propaneperoxoate?
methylsulfonyl propaneperoxoate has a molecular weight of 168.17 g/mol, XLogP of -0.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfonyl propaneperoxoate is sourced from PubChem (CID 21466678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).