2-aminoethylsulfonyl ethaneperoxoate;benzaldehyde

C11H15NO6S — CID 174665644

IUPAC2-aminoethylsulfonyl ethaneperoxoate;benzaldehyde
SMILESCC(=O)OOS(=O)(=O)CCN.O=Cc1ccccc1
InChIInChI=1S/C7H6O.C4H9NO5S/c8-6-7-4-2-1-3-5-7;1-4(6)9-10-11(7,8)3-2-5/h1-6H;2-3,5H2,1H3
InChIKeyPAOADUNOFMTKOW-UHFFFAOYSA-N
MW289.31 g/mol
LogP0.27
Rot. Bonds5

About 2-aminoethylsulfonyl ethaneperoxoate;benzaldehyde

2-aminoethylsulfonyl ethaneperoxoate;benzaldehyde (PubChem CID 174665644) has the molecular formula C11H15NO6S and a molecular weight of 289.31 g/mol. Its IUPAC name is 2-aminoethylsulfonyl ethaneperoxoate;benzaldehyde.

Molecular Properties

Compound Name2-aminoethylsulfonyl ethaneperoxoate;benzaldehyde
PubChem CID174665644
Molecular FormulaC11H15NO6S
Molecular Weight289.31 g/mol
Exact Mass289.06
IUPAC Name2-aminoethylsulfonyl ethaneperoxoate;benzaldehyde
SMILESCC(=O)OOS(=O)(=O)CCN.O=Cc1ccccc1
InChIInChI=1S/C7H6O.C4H9NO5S/c8-6-7-4-2-1-3-5-7;1-4(6)9-10-11(7,8)3-2-5/h1-6H;2-3,5H2,1H3
InChIKeyPAOADUNOFMTKOW-UHFFFAOYSA-N
XLogP0.27
TPSA112.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 2-aminoethylsulfonyl ethaneperoxoate;benzaldehyde?
The IUPAC name of 2-aminoethylsulfonyl ethaneperoxoate;benzaldehyde (CID 174665644) is 2-aminoethylsulfonyl ethaneperoxoate;benzaldehyde.
What is the SMILES notation for 2-aminoethylsulfonyl ethaneperoxoate;benzaldehyde?
The canonical SMILES for 2-aminoethylsulfonyl ethaneperoxoate;benzaldehyde is CC(=O)OOS(=O)(=O)CCN.O=Cc1ccccc1.
What is the InChIKey of 2-aminoethylsulfonyl ethaneperoxoate;benzaldehyde?
The InChIKey is PAOADUNOFMTKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O.C4H9NO5S/c8-6-7-4-2-1-3-5-7;1-4(6)9-10-11(7,8)3-2-5/h1-6H;2-3,5H2,1H3.
What are the key properties of 2-aminoethylsulfonyl ethaneperoxoate;benzaldehyde?
2-aminoethylsulfonyl ethaneperoxoate;benzaldehyde has a molecular weight of 289.31 g/mol, XLogP of 0.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethylsulfonyl ethaneperoxoate;benzaldehyde is sourced from PubChem (CID 174665644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).