sodium 2-aminoethanesulfonate

C2H6NNaO3S — CID 23666486

IUPACsodium 2-aminoethanesulfonate
SMILESNCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C2H7NO3S.Na/c3-1-2-7(4,5)6;/h1-3H2,(H,4,5,6);/q;+1/p-1
InChIKeyGWLWWNLFFNJPDP-UHFFFAOYSA-M
MW147.13 g/mol
LogP-4.51
Rot. Bonds2

About sodium 2-aminoethanesulfonate

sodium 2-aminoethanesulfonate (PubChem CID 23666486) has the molecular formula C2H6NNaO3S and a molecular weight of 147.13 g/mol. Its IUPAC name is sodium 2-aminoethanesulfonate.

Molecular Properties

Compound Namesodium 2-aminoethanesulfonate
PubChem CID23666486
Molecular FormulaC2H6NNaO3S
Molecular Weight147.13 g/mol
Exact Mass147.00
IUPAC Namesodium 2-aminoethanesulfonate
SMILESNCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C2H7NO3S.Na/c3-1-2-7(4,5)6;/h1-3H2,(H,4,5,6);/q;+1/p-1
InChIKeyGWLWWNLFFNJPDP-UHFFFAOYSA-M
XLogP-4.51
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.13
LogP ≤ 5-4.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 sodium 2-aminoethanesulfonate?
The IUPAC name of sodium 2-aminoethanesulfonate (CID 23666486) is sodium 2-aminoethanesulfonate.
What is the SMILES notation for sodium 2-aminoethanesulfonate?
The canonical SMILES for sodium 2-aminoethanesulfonate is NCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-aminoethanesulfonate?
The InChIKey is GWLWWNLFFNJPDP-UHFFFAOYSA-M. The full InChI is InChI=1S/C2H7NO3S.Na/c3-1-2-7(4,5)6;/h1-3H2,(H,4,5,6);/q;+1/p-1.
What are the key properties of sodium 2-aminoethanesulfonate?
sodium 2-aminoethanesulfonate has a molecular weight of 147.13 g/mol, XLogP of -4.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-aminoethanesulfonate is sourced from PubChem (CID 23666486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).