2-[(2-isocyanoacetyl)amino]ethanesulfonic acid

C5H8N2O4S — CID 21301720

IUPAC2-[(2-isocyanoacetyl)amino]ethanesulfonic acid
SMILES[C-]#[N+]CC(=O)NCCS(=O)(=O)O
InChIInChI=1S/C5H8N2O4S/c1-6-4-5(8)7-2-3-12(9,10)11/h2-4H2,(H,7,8)(H,9,10,11)
InChIKeyFEGGSFZHRAKVRP-UHFFFAOYSA-N
MW192.20 g/mol
LogP-1.09
Rot. Bonds4

About 2-[(2-isocyanoacetyl)amino]ethanesulfonic acid

2-[(2-isocyanoacetyl)amino]ethanesulfonic acid (PubChem CID 21301720) has the molecular formula C5H8N2O4S and a molecular weight of 192.20 g/mol. Its IUPAC name is 2-[(2-isocyanoacetyl)amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[(2-isocyanoacetyl)amino]ethanesulfonic acid
PubChem CID21301720
Molecular FormulaC5H8N2O4S
Molecular Weight192.20 g/mol
Exact Mass192.02
IUPAC Name2-[(2-isocyanoacetyl)amino]ethanesulfonic acid
SMILES[C-]#[N+]CC(=O)NCCS(=O)(=O)O
InChIInChI=1S/C5H8N2O4S/c1-6-4-5(8)7-2-3-12(9,10)11/h2-4H2,(H,7,8)(H,9,10,11)
InChIKeyFEGGSFZHRAKVRP-UHFFFAOYSA-N
XLogP-1.09
TPSA87.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.20
LogP ≤ 5-1.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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-isocyanoacetyl)amino]ethanesulfonic acid?
The IUPAC name of 2-[(2-isocyanoacetyl)amino]ethanesulfonic acid (CID 21301720) is 2-[(2-isocyanoacetyl)amino]ethanesulfonic acid.
What is the SMILES notation for 2-[(2-isocyanoacetyl)amino]ethanesulfonic acid?
The canonical SMILES for 2-[(2-isocyanoacetyl)amino]ethanesulfonic acid is [C-]#[N+]CC(=O)NCCS(=O)(=O)O.
What is the InChIKey of 2-[(2-isocyanoacetyl)amino]ethanesulfonic acid?
The InChIKey is FEGGSFZHRAKVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O4S/c1-6-4-5(8)7-2-3-12(9,10)11/h2-4H2,(H,7,8)(H,9,10,11).
What are the key properties of 2-[(2-isocyanoacetyl)amino]ethanesulfonic acid?
2-[(2-isocyanoacetyl)amino]ethanesulfonic acid has a molecular weight of 192.20 g/mol, XLogP of -1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-isocyanoacetyl)amino]ethanesulfonic acid is sourced from PubChem (CID 21301720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).