1-oxo-2-(phosphonomethylamino)-1-(sulfinatoamino)ethane

C3H8N2O6PS- — CID 151151649

IUPAC1-oxo-2-(phosphonomethylamino)-1-(sulfinatoamino)ethane
SMILESO=C(CNCP(=O)(O)O)NS(=O)[O-]
InChIInChI=1S/C3H9N2O6PS/c6-3(5-13(10)11)1-4-2-12(7,8)9/h4H,1-2H2,(H,5,6)(H,10,11)(H2,7,8,9)/p-1
InChIKeyRWYALFZTYJRRFC-UHFFFAOYSA-M
MW231.15 g/mol
LogP-2.38
Rot. Bonds5

About 1-oxo-2-(phosphonomethylamino)-1-(sulfinatoamino)ethane

1-oxo-2-(phosphonomethylamino)-1-(sulfinatoamino)ethane (PubChem CID 151151649) has the molecular formula C3H8N2O6PS- and a molecular weight of 231.15 g/mol. Its IUPAC name is 1-oxo-2-(phosphonomethylamino)-1-(sulfinatoamino)ethane.

Molecular Properties

Compound Name1-oxo-2-(phosphonomethylamino)-1-(sulfinatoamino)ethane
PubChem CID151151649
Molecular FormulaC3H8N2O6PS-
Molecular Weight231.15 g/mol
Exact Mass230.98
IUPAC Name1-oxo-2-(phosphonomethylamino)-1-(sulfinatoamino)ethane
SMILESO=C(CNCP(=O)(O)O)NS(=O)[O-]
InChIInChI=1S/C3H9N2O6PS/c6-3(5-13(10)11)1-4-2-12(7,8)9/h4H,1-2H2,(H,5,6)(H,10,11)(H2,7,8,9)/p-1
InChIKeyRWYALFZTYJRRFC-UHFFFAOYSA-M
XLogP-2.38
TPSA138.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.15
LogP ≤ 5-2.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-2-(phosphonomethylamino)-1-(sulfinatoamino)ethane?
The IUPAC name of 1-oxo-2-(phosphonomethylamino)-1-(sulfinatoamino)ethane (CID 151151649) is 1-oxo-2-(phosphonomethylamino)-1-(sulfinatoamino)ethane.
What is the SMILES notation for 1-oxo-2-(phosphonomethylamino)-1-(sulfinatoamino)ethane?
The canonical SMILES for 1-oxo-2-(phosphonomethylamino)-1-(sulfinatoamino)ethane is O=C(CNCP(=O)(O)O)NS(=O)[O-].
What is the InChIKey of 1-oxo-2-(phosphonomethylamino)-1-(sulfinatoamino)ethane?
The InChIKey is RWYALFZTYJRRFC-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H9N2O6PS/c6-3(5-13(10)11)1-4-2-12(7,8)9/h4H,1-2H2,(H,5,6)(H,10,11)(H2,7,8,9)/p-1.
What are the key properties of 1-oxo-2-(phosphonomethylamino)-1-(sulfinatoamino)ethane?
1-oxo-2-(phosphonomethylamino)-1-(sulfinatoamino)ethane has a molecular weight of 231.15 g/mol, XLogP of -2.38, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-2-(phosphonomethylamino)-1-(sulfinatoamino)ethane is sourced from PubChem (CID 151151649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).