2-amino-1-oxo-1-prop-2-enoylperoxy-3-sulfanylpropane-2-sulfonic acid

C6H9NO7S2 — CID 170695241

IUPAC2-amino-1-oxo-1-prop-2-enoylperoxy-3-sulfanylpropane-2-sulfonic acid
SMILESC=CC(=O)OOC(=O)C(N)(CS)S(=O)(=O)O
InChIInChI=1S/C6H9NO7S2/c1-2-4(8)13-14-5(9)6(7,3-15)16(10,11)12/h2,15H,1,3,7H2,(H,10,11,12)
InChIKeyOOPMAMXEBLPACY-UHFFFAOYSA-N
MW271.27 g/mol
LogP-1.35
Rot. Bonds4

About 2-amino-1-oxo-1-prop-2-enoylperoxy-3-sulfanylpropane-2-sulfonic acid

2-amino-1-oxo-1-prop-2-enoylperoxy-3-sulfanylpropane-2-sulfonic acid (PubChem CID 170695241) has the molecular formula C6H9NO7S2 and a molecular weight of 271.27 g/mol. Its IUPAC name is 2-amino-1-oxo-1-prop-2-enoylperoxy-3-sulfanylpropane-2-sulfonic acid.

Molecular Properties

Compound Name2-amino-1-oxo-1-prop-2-enoylperoxy-3-sulfanylpropane-2-sulfonic acid
PubChem CID170695241
Molecular FormulaC6H9NO7S2
Molecular Weight271.27 g/mol
Exact Mass270.98
IUPAC Name2-amino-1-oxo-1-prop-2-enoylperoxy-3-sulfanylpropane-2-sulfonic acid
SMILESC=CC(=O)OOC(=O)C(N)(CS)S(=O)(=O)O
InChIInChI=1S/C6H9NO7S2/c1-2-4(8)13-14-5(9)6(7,3-15)16(10,11)12/h2,15H,1,3,7H2,(H,10,11,12)
InChIKeyOOPMAMXEBLPACY-UHFFFAOYSA-N
XLogP-1.35
TPSA132.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 5-1.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2,2,2-trifluoroacetyl) prop-2-eneperoxoate
CID 140517984
2-prop-2-enoylperoxyethanesulfonic acid
CID 22666724
amino prop-2-eneperoxoate
CID 54317531
potassium 3-prop-2-enoyloxypropane-1-sulfonic acid
CID 22045911
azane;ethyl prop-2-enoate;sulfooxy hydrogen sulfate
CID 174828535
(prop-2-enoyloxymethylamino)methanesulfonic acid
CID 150539409
sodium;hydride;prop-2-enoyloxymethanesulfonic acid
CID 173366392
ethyl prop-2-enoate;methanesulfonic acid
CID 159762482
lithium;hydride;2-prop-2-enoyloxyethanesulfonic acid
CID 173036299
[ethyl(dimethyl)-λ4-sulfanyl]methyl prop-2-enoate
CID 166843002
(2-amino-2-ethylbutyl) prop-2-enoate
CID 57112910
(2-prop-2-enoyloxyethylamino)methanesulfonic acid
CID 150122074

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-oxo-1-prop-2-enoylperoxy-3-sulfanylpropane-2-sulfonic acid?
The IUPAC name of 2-amino-1-oxo-1-prop-2-enoylperoxy-3-sulfanylpropane-2-sulfonic acid (CID 170695241) is 2-amino-1-oxo-1-prop-2-enoylperoxy-3-sulfanylpropane-2-sulfonic acid.
What is the SMILES notation for 2-amino-1-oxo-1-prop-2-enoylperoxy-3-sulfanylpropane-2-sulfonic acid?
The canonical SMILES for 2-amino-1-oxo-1-prop-2-enoylperoxy-3-sulfanylpropane-2-sulfonic acid is C=CC(=O)OOC(=O)C(N)(CS)S(=O)(=O)O.
What is the InChIKey of 2-amino-1-oxo-1-prop-2-enoylperoxy-3-sulfanylpropane-2-sulfonic acid?
The InChIKey is OOPMAMXEBLPACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO7S2/c1-2-4(8)13-14-5(9)6(7,3-15)16(10,11)12/h2,15H,1,3,7H2,(H,10,11,12).
What are the key properties of 2-amino-1-oxo-1-prop-2-enoylperoxy-3-sulfanylpropane-2-sulfonic acid?
2-amino-1-oxo-1-prop-2-enoylperoxy-3-sulfanylpropane-2-sulfonic acid has a molecular weight of 271.27 g/mol, XLogP of -1.35, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-oxo-1-prop-2-enoylperoxy-3-sulfanylpropane-2-sulfonic acid is sourced from PubChem (CID 170695241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).