methylsulfonyl butaneperoxoate

C5H10O5S — CID 23227430

IUPACmethylsulfonyl butaneperoxoate
SMILESCCCC(=O)OOS(C)(=O)=O
InChIInChI=1S/C5H10O5S/c1-3-4-5(6)9-10-11(2,7)8/h3-4H2,1-2H3
InChIKeySNLXNTVLEGUITC-UHFFFAOYSA-N
MW182.20 g/mol
LogP0.22
Rot. Bonds4

About methylsulfonyl butaneperoxoate

methylsulfonyl butaneperoxoate (PubChem CID 23227430) has the molecular formula C5H10O5S and a molecular weight of 182.20 g/mol. Its IUPAC name is methylsulfonyl butaneperoxoate.

Molecular Properties

Compound Namemethylsulfonyl butaneperoxoate
PubChem CID23227430
Molecular FormulaC5H10O5S
Molecular Weight182.20 g/mol
Exact Mass182.02
IUPAC Namemethylsulfonyl butaneperoxoate
SMILESCCCC(=O)OOS(C)(=O)=O
InChIInChI=1S/C5H10O5S/c1-3-4-5(6)9-10-11(2,7)8/h3-4H2,1-2H3
InChIKeySNLXNTVLEGUITC-UHFFFAOYSA-N
XLogP0.22
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.20
LogP ≤ 50.22
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 butaneperoxoate?
The IUPAC name of methylsulfonyl butaneperoxoate (CID 23227430) is methylsulfonyl butaneperoxoate.
What is the SMILES notation for methylsulfonyl butaneperoxoate?
The canonical SMILES for methylsulfonyl butaneperoxoate is CCCC(=O)OOS(C)(=O)=O.
What is the InChIKey of methylsulfonyl butaneperoxoate?
The InChIKey is SNLXNTVLEGUITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O5S/c1-3-4-5(6)9-10-11(2,7)8/h3-4H2,1-2H3.
What are the key properties of methylsulfonyl butaneperoxoate?
methylsulfonyl butaneperoxoate has a molecular weight of 182.20 g/mol, XLogP of 0.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfonyl butaneperoxoate is sourced from PubChem (CID 23227430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).