2-azaniumylethanesulfonate

C2H7NO3S — CID 4068592

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IUPAC2-azaniumylethanesulfonate
SMILES[NH3+]CCS(=O)(=O)[O-]
InChIInChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)
InChIKeyXOAAWQZATWQOTB-UHFFFAOYSA-N
MW125.15 g/mol
LogP-2.23
Rot. Bonds2

About 2-azaniumylethanesulfonate

2-azaniumylethanesulfonate (PubChem CID 4068592) has the molecular formula C2H7NO3S and a molecular weight of 125.15 g/mol. Its IUPAC name is 2-azaniumylethanesulfonate.

Molecular Properties

Compound Name2-azaniumylethanesulfonate
PubChem CID4068592
Molecular FormulaC2H7NO3S
Molecular Weight125.15 g/mol
Exact Mass125.01
IUPAC Name2-azaniumylethanesulfonate
SMILES[NH3+]CCS(=O)(=O)[O-]
InChIInChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)
InChIKeyXOAAWQZATWQOTB-UHFFFAOYSA-N
XLogP-2.23
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.15
LogP ≤ 5-2.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-azaniumylethanesulfonate?
The IUPAC name of 2-azaniumylethanesulfonate (CID 4068592) is 2-azaniumylethanesulfonate.
What is the SMILES notation for 2-azaniumylethanesulfonate?
The canonical SMILES for 2-azaniumylethanesulfonate is [NH3+]CCS(=O)(=O)[O-].
What is the InChIKey of 2-azaniumylethanesulfonate?
The InChIKey is XOAAWQZATWQOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6).
What are the key properties of 2-azaniumylethanesulfonate?
2-azaniumylethanesulfonate has a molecular weight of 125.15 g/mol, XLogP of -2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaniumylethanesulfonate is sourced from PubChem (CID 4068592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).