2-aminoethanesulfonic acid;benzaldehyde;ethaneperoxoic acid

C11H17NO7S — CID 174665647

IUPAC2-aminoethanesulfonic acid;benzaldehyde;ethaneperoxoic acid
SMILESCC(=O)OO.NCCS(=O)(=O)O.O=Cc1ccccc1
InChIInChI=1S/C7H6O.C2H7NO3S.C2H4O3/c8-6-7-4-2-1-3-5-7;3-1-2-7(4,5)6;1-2(3)5-4/h1-6H;1-3H2,(H,4,5,6);4H,1H3
InChIKeyNWKUWUJJOWDCGZ-UHFFFAOYSA-N
MW307.32 g/mol
LogP0.35
Rot. Bonds3

About 2-aminoethanesulfonic acid;benzaldehyde;ethaneperoxoic acid

2-aminoethanesulfonic acid;benzaldehyde;ethaneperoxoic acid (PubChem CID 174665647) has the molecular formula C11H17NO7S and a molecular weight of 307.32 g/mol. Its IUPAC name is 2-aminoethanesulfonic acid;benzaldehyde;ethaneperoxoic acid.

Molecular Properties

Compound Name2-aminoethanesulfonic acid;benzaldehyde;ethaneperoxoic acid
PubChem CID174665647
Molecular FormulaC11H17NO7S
Molecular Weight307.32 g/mol
Exact Mass307.07
IUPAC Name2-aminoethanesulfonic acid;benzaldehyde;ethaneperoxoic acid
SMILESCC(=O)OO.NCCS(=O)(=O)O.O=Cc1ccccc1
InChIInChI=1S/C7H6O.C2H7NO3S.C2H4O3/c8-6-7-4-2-1-3-5-7;3-1-2-7(4,5)6;1-2(3)5-4/h1-6H;1-3H2,(H,4,5,6);4H,1H3
InChIKeyNWKUWUJJOWDCGZ-UHFFFAOYSA-N
XLogP0.35
TPSA143.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 50.35
H-Bond Donors ≤ 53
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethanesulfonic acid;benzaldehyde;ethaneperoxoic acid?
The IUPAC name of 2-aminoethanesulfonic acid;benzaldehyde;ethaneperoxoic acid (CID 174665647) is 2-aminoethanesulfonic acid;benzaldehyde;ethaneperoxoic acid.
What is the SMILES notation for 2-aminoethanesulfonic acid;benzaldehyde;ethaneperoxoic acid?
The canonical SMILES for 2-aminoethanesulfonic acid;benzaldehyde;ethaneperoxoic acid is CC(=O)OO.NCCS(=O)(=O)O.O=Cc1ccccc1.
What is the InChIKey of 2-aminoethanesulfonic acid;benzaldehyde;ethaneperoxoic acid?
The InChIKey is NWKUWUJJOWDCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O.C2H7NO3S.C2H4O3/c8-6-7-4-2-1-3-5-7;3-1-2-7(4,5)6;1-2(3)5-4/h1-6H;1-3H2,(H,4,5,6);4H,1H3.
What are the key properties of 2-aminoethanesulfonic acid;benzaldehyde;ethaneperoxoic acid?
2-aminoethanesulfonic acid;benzaldehyde;ethaneperoxoic acid has a molecular weight of 307.32 g/mol, XLogP of 0.35, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanesulfonic acid;benzaldehyde;ethaneperoxoic acid is sourced from PubChem (CID 174665647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).