methylsulfonyl 2-aminoethaneperoxoate

C3H7NO5S — CID 141481031

IUPACmethylsulfonyl 2-aminoethaneperoxoate
SMILESCS(=O)(=O)OOC(=O)CN
InChIInChI=1S/C3H7NO5S/c1-10(6,7)9-8-3(5)2-4/h2,4H2,1H3
InChIKeyVVOWVELTUAFTFX-UHFFFAOYSA-N
MW169.16 g/mol
LogP-1.62
Rot. Bonds3

About methylsulfonyl 2-aminoethaneperoxoate

methylsulfonyl 2-aminoethaneperoxoate (PubChem CID 141481031) has the molecular formula C3H7NO5S and a molecular weight of 169.16 g/mol. Its IUPAC name is methylsulfonyl 2-aminoethaneperoxoate.

Molecular Properties

Compound Namemethylsulfonyl 2-aminoethaneperoxoate
PubChem CID141481031
Molecular FormulaC3H7NO5S
Molecular Weight169.16 g/mol
Exact Mass169.00
IUPAC Namemethylsulfonyl 2-aminoethaneperoxoate
SMILESCS(=O)(=O)OOC(=O)CN
InChIInChI=1S/C3H7NO5S/c1-10(6,7)9-8-3(5)2-4/h2,4H2,1H3
InChIKeyVVOWVELTUAFTFX-UHFFFAOYSA-N
XLogP-1.62
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.16
LogP ≤ 5-1.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-aminoethaneperoxoate?
The IUPAC name of methylsulfonyl 2-aminoethaneperoxoate (CID 141481031) is methylsulfonyl 2-aminoethaneperoxoate.
What is the SMILES notation for methylsulfonyl 2-aminoethaneperoxoate?
The canonical SMILES for methylsulfonyl 2-aminoethaneperoxoate is CS(=O)(=O)OOC(=O)CN.
What is the InChIKey of methylsulfonyl 2-aminoethaneperoxoate?
The InChIKey is VVOWVELTUAFTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NO5S/c1-10(6,7)9-8-3(5)2-4/h2,4H2,1H3.
What are the key properties of methylsulfonyl 2-aminoethaneperoxoate?
methylsulfonyl 2-aminoethaneperoxoate has a molecular weight of 169.16 g/mol, XLogP of -1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfonyl 2-aminoethaneperoxoate is sourced from PubChem (CID 141481031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).