2-[(2-amino-2-oxoethyl)azaniumyl]ethanesulfonate

C4H10N2O4S — CID 6993708

IUPAC2-[(2-amino-2-oxoethyl)azaniumyl]ethanesulfonate
SMILESNC(=O)C[NH2+]CCS(=O)(=O)[O-]
InChIInChI=1S/C4H10N2O4S/c5-4(7)3-6-1-2-11(8,9)10/h6H,1-3H2,(H2,5,7)(H,8,9,10)
InChIKeyDBXNUXBLKRLWFA-UHFFFAOYSA-N
MW182.20 g/mol
LogP-3.42
Rot. Bonds5

About 2-[(2-amino-2-oxoethyl)azaniumyl]ethanesulfonate

2-[(2-amino-2-oxoethyl)azaniumyl]ethanesulfonate (PubChem CID 6993708) has the molecular formula C4H10N2O4S and a molecular weight of 182.20 g/mol. Its IUPAC name is 2-[(2-amino-2-oxoethyl)azaniumyl]ethanesulfonate.

Molecular Properties

Compound Name2-[(2-amino-2-oxoethyl)azaniumyl]ethanesulfonate
PubChem CID6993708
Molecular FormulaC4H10N2O4S
Molecular Weight182.20 g/mol
Exact Mass182.04
IUPAC Name2-[(2-amino-2-oxoethyl)azaniumyl]ethanesulfonate
SMILESNC(=O)C[NH2+]CCS(=O)(=O)[O-]
InChIInChI=1S/C4H10N2O4S/c5-4(7)3-6-1-2-11(8,9)10/h6H,1-3H2,(H2,5,7)(H,8,9,10)
InChIKeyDBXNUXBLKRLWFA-UHFFFAOYSA-N
XLogP-3.42
TPSA116.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.20
LogP ≤ 5-3.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[(2-amino-2-oxoethyl)azaniumyl]ethanesulfonate?
The IUPAC name of 2-[(2-amino-2-oxoethyl)azaniumyl]ethanesulfonate (CID 6993708) is 2-[(2-amino-2-oxoethyl)azaniumyl]ethanesulfonate.
What is the SMILES notation for 2-[(2-amino-2-oxoethyl)azaniumyl]ethanesulfonate?
The canonical SMILES for 2-[(2-amino-2-oxoethyl)azaniumyl]ethanesulfonate is NC(=O)C[NH2+]CCS(=O)(=O)[O-].
What is the InChIKey of 2-[(2-amino-2-oxoethyl)azaniumyl]ethanesulfonate?
The InChIKey is DBXNUXBLKRLWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N2O4S/c5-4(7)3-6-1-2-11(8,9)10/h6H,1-3H2,(H2,5,7)(H,8,9,10).
What are the key properties of 2-[(2-amino-2-oxoethyl)azaniumyl]ethanesulfonate?
2-[(2-amino-2-oxoethyl)azaniumyl]ethanesulfonate has a molecular weight of 182.20 g/mol, XLogP of -3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-2-oxoethyl)azaniumyl]ethanesulfonate is sourced from PubChem (CID 6993708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).