2-(methylazaniumyl)ethanesulfonate

C3H9NO3S — CID 6994586

IUPAC2-(methylazaniumyl)ethanesulfonate
SMILESC[NH2+]CCS(=O)(=O)[O-]
InChIInChI=1S/C3H9NO3S/c1-4-2-3-8(5,6)7/h4H,2-3H2,1H3,(H,5,6,7)
InChIKeySUZRRICLUFMAQD-UHFFFAOYSA-N
MW139.18 g/mol
LogP-2.28
Rot. Bonds3

About 2-(methylazaniumyl)ethanesulfonate

2-(methylazaniumyl)ethanesulfonate (PubChem CID 6994586) has the molecular formula C3H9NO3S and a molecular weight of 139.18 g/mol. Its IUPAC name is 2-(methylazaniumyl)ethanesulfonate.

Molecular Properties

Compound Name2-(methylazaniumyl)ethanesulfonate
PubChem CID6994586
Molecular FormulaC3H9NO3S
Molecular Weight139.18 g/mol
Exact Mass139.03
IUPAC Name2-(methylazaniumyl)ethanesulfonate
SMILESC[NH2+]CCS(=O)(=O)[O-]
InChIInChI=1S/C3H9NO3S/c1-4-2-3-8(5,6)7/h4H,2-3H2,1H3,(H,5,6,7)
InChIKeySUZRRICLUFMAQD-UHFFFAOYSA-N
XLogP-2.28
TPSA73.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.18
LogP ≤ 5-2.28
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-(methylazaniumyl)ethanesulfonate?
The IUPAC name of 2-(methylazaniumyl)ethanesulfonate (CID 6994586) is 2-(methylazaniumyl)ethanesulfonate.
What is the SMILES notation for 2-(methylazaniumyl)ethanesulfonate?
The canonical SMILES for 2-(methylazaniumyl)ethanesulfonate is C[NH2+]CCS(=O)(=O)[O-].
What is the InChIKey of 2-(methylazaniumyl)ethanesulfonate?
The InChIKey is SUZRRICLUFMAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9NO3S/c1-4-2-3-8(5,6)7/h4H,2-3H2,1H3,(H,5,6,7).
What are the key properties of 2-(methylazaniumyl)ethanesulfonate?
2-(methylazaniumyl)ethanesulfonate has a molecular weight of 139.18 g/mol, XLogP of -2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylazaniumyl)ethanesulfonate is sourced from PubChem (CID 6994586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).