sodium;2-(methylamino)ethanesulfonate;hydrochloride

C3H9ClNNaO3S — CID 23686565

IUPACsodium;2-(methylamino)ethanesulfonate;hydrochloride
SMILESCNCCS(=O)(=O)[O-].Cl.[Na+]
InChIInChI=1S/C3H9NO3S.ClH.Na/c1-4-2-3-8(5,6)7;;/h4H,2-3H2,1H3,(H,5,6,7);1H;/q;;+1/p-1
InChIKeyZLCKIYYJXCDJJM-UHFFFAOYSA-M
MW197.62 g/mol
LogP-3.82
Rot. Bonds3

About sodium;2-(methylamino)ethanesulfonate;hydrochloride

sodium;2-(methylamino)ethanesulfonate;hydrochloride (PubChem CID 23686565) has the molecular formula C3H9ClNNaO3S and a molecular weight of 197.62 g/mol. Its IUPAC name is sodium;2-(methylamino)ethanesulfonate;hydrochloride.

Molecular Properties

Compound Namesodium;2-(methylamino)ethanesulfonate;hydrochloride
PubChem CID23686565
Molecular FormulaC3H9ClNNaO3S
Molecular Weight197.62 g/mol
Exact Mass196.99
IUPAC Namesodium;2-(methylamino)ethanesulfonate;hydrochloride
SMILESCNCCS(=O)(=O)[O-].Cl.[Na+]
InChIInChI=1S/C3H9NO3S.ClH.Na/c1-4-2-3-8(5,6)7;;/h4H,2-3H2,1H3,(H,5,6,7);1H;/q;;+1/p-1
InChIKeyZLCKIYYJXCDJJM-UHFFFAOYSA-M
XLogP-3.82
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.62
LogP ≤ 5-3.82
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-(methylamino)ethanesulfonate;hydrochloride?
The IUPAC name of sodium;2-(methylamino)ethanesulfonate;hydrochloride (CID 23686565) is sodium;2-(methylamino)ethanesulfonate;hydrochloride.
What is the SMILES notation for sodium;2-(methylamino)ethanesulfonate;hydrochloride?
The canonical SMILES for sodium;2-(methylamino)ethanesulfonate;hydrochloride is CNCCS(=O)(=O)[O-].Cl.[Na+].
What is the InChIKey of sodium;2-(methylamino)ethanesulfonate;hydrochloride?
The InChIKey is ZLCKIYYJXCDJJM-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H9NO3S.ClH.Na/c1-4-2-3-8(5,6)7;;/h4H,2-3H2,1H3,(H,5,6,7);1H;/q;;+1/p-1.
What are the key properties of sodium;2-(methylamino)ethanesulfonate;hydrochloride?
sodium;2-(methylamino)ethanesulfonate;hydrochloride has a molecular weight of 197.62 g/mol, XLogP of -3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-(methylamino)ethanesulfonate;hydrochloride is sourced from PubChem (CID 23686565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).