sodium 1-aminoethanesulfonate

C2H6NNaO3S — CID 23662497

IUPACsodium 1-aminoethanesulfonate
SMILESCC(N)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C2H7NO3S.Na/c1-2(3)7(4,5)6;/h2H,3H2,1H3,(H,4,5,6);/q;+1/p-1
InChIKeyNSFYPZRDTCJZAS-UHFFFAOYSA-M
MW147.13 g/mol
LogP-4.16
Rot. Bonds1

About sodium 1-aminoethanesulfonate

sodium 1-aminoethanesulfonate (PubChem CID 23662497) has the molecular formula C2H6NNaO3S and a molecular weight of 147.13 g/mol. Its IUPAC name is sodium 1-aminoethanesulfonate.

Molecular Properties

Compound Namesodium 1-aminoethanesulfonate
PubChem CID23662497
Molecular FormulaC2H6NNaO3S
Molecular Weight147.13 g/mol
Exact Mass147.00
IUPAC Namesodium 1-aminoethanesulfonate
SMILESCC(N)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C2H7NO3S.Na/c1-2(3)7(4,5)6;/h2H,3H2,1H3,(H,4,5,6);/q;+1/p-1
InChIKeyNSFYPZRDTCJZAS-UHFFFAOYSA-M
XLogP-4.16
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.13
LogP ≤ 5-4.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze sodium 1-aminoethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 1-aminoethanesulfonate?
The IUPAC name of sodium 1-aminoethanesulfonate (CID 23662497) is sodium 1-aminoethanesulfonate.
What is the SMILES notation for sodium 1-aminoethanesulfonate?
The canonical SMILES for sodium 1-aminoethanesulfonate is CC(N)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1-aminoethanesulfonate?
The InChIKey is NSFYPZRDTCJZAS-UHFFFAOYSA-M. The full InChI is InChI=1S/C2H7NO3S.Na/c1-2(3)7(4,5)6;/h2H,3H2,1H3,(H,4,5,6);/q;+1/p-1.
What are the key properties of sodium 1-aminoethanesulfonate?
sodium 1-aminoethanesulfonate has a molecular weight of 147.13 g/mol, XLogP of -4.16, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-aminoethanesulfonate is sourced from PubChem (CID 23662497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).