2-(hydroperoxymethylamino)ethanesulfonic acid

C3H9NO5S — CID 167099024

IUPAC2-(hydroperoxymethylamino)ethanesulfonic acid
SMILESO=S(=O)(O)CCNCOO
InChIInChI=1S/C3H9NO5S/c5-9-3-4-1-2-10(6,7)8/h4-5H,1-3H2,(H,6,7,8)
InChIKeyDQDFAMQYQAHPDR-UHFFFAOYSA-N
MW171.17 g/mol
LogP-1.09
Rot. Bonds5

About 2-(hydroperoxymethylamino)ethanesulfonic acid

2-(hydroperoxymethylamino)ethanesulfonic acid (PubChem CID 167099024) has the molecular formula C3H9NO5S and a molecular weight of 171.17 g/mol. Its IUPAC name is 2-(hydroperoxymethylamino)ethanesulfonic acid.

Molecular Properties

Compound Name2-(hydroperoxymethylamino)ethanesulfonic acid
PubChem CID167099024
Molecular FormulaC3H9NO5S
Molecular Weight171.17 g/mol
Exact Mass171.02
IUPAC Name2-(hydroperoxymethylamino)ethanesulfonic acid
SMILESO=S(=O)(O)CCNCOO
InChIInChI=1S/C3H9NO5S/c5-9-3-4-1-2-10(6,7)8/h4-5H,1-3H2,(H,6,7,8)
InChIKeyDQDFAMQYQAHPDR-UHFFFAOYSA-N
XLogP-1.09
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.17
LogP ≤ 5-1.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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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Related Compounds

2-(3-aminopropylamino)ethanesulfonic acid;azane
CID 174955482
2-(but-3-enylamino)ethanesulfonic acid
CID 87607348
2-(decylamino)ethanesulfonic acid
CID 13089902
2-(chloroamino)ethanesulfonic acid
CID 143011551
2-(2,3-dihydroxypropylamino)ethanesulfonic acid
CID 20545750
methane;2-(methylamino)ethanesulfonic acid
CID 160562467
2-(chloroamino)ethanesulfonic acid;hydrate
CID 87268838
CID 87316940
CID 87316940
2-[(2-bromoacetyl)amino]ethanesulfonic acid
CID 19908000
2-(carboxyamino)ethanesulfonic acid
CID 22476560
2-[[2-sulfanylidene-2-(2-sulfoethylamino)ethanethioyl]amino]ethanesulfonic acid
CID 3003899
disodium;hydride;2-(methylamino)ethanesulfonic acid
CID 173271424

Frequently Asked Questions

What is the IUPAC name of 2-(hydroperoxymethylamino)ethanesulfonic acid?
The IUPAC name of 2-(hydroperoxymethylamino)ethanesulfonic acid (CID 167099024) is 2-(hydroperoxymethylamino)ethanesulfonic acid.
What is the SMILES notation for 2-(hydroperoxymethylamino)ethanesulfonic acid?
The canonical SMILES for 2-(hydroperoxymethylamino)ethanesulfonic acid is O=S(=O)(O)CCNCOO.
What is the InChIKey of 2-(hydroperoxymethylamino)ethanesulfonic acid?
The InChIKey is DQDFAMQYQAHPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9NO5S/c5-9-3-4-1-2-10(6,7)8/h4-5H,1-3H2,(H,6,7,8).
What are the key properties of 2-(hydroperoxymethylamino)ethanesulfonic acid?
2-(hydroperoxymethylamino)ethanesulfonic acid has a molecular weight of 171.17 g/mol, XLogP of -1.09, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroperoxymethylamino)ethanesulfonic acid is sourced from PubChem (CID 167099024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).