sodium 2-[methyl(oxido)amino]ethanesulfonic acid

C3H8NNaO4S — CID 175275747

IUPACsodium 2-[methyl(oxido)amino]ethanesulfonic acid
SMILESCN([O-])CCS(=O)(=O)O.[Na+]
InChIInChI=1S/C3H8NO4S.Na/c1-4(5)2-3-9(6,7)8;/h2-3H2,1H3,(H,6,7,8);/q-1;+1
InChIKeyPBDVIMOFNBXQSA-UHFFFAOYSA-N
MW177.16 g/mol
LogP-3.69
Rot. Bonds3

About sodium 2-[methyl(oxido)amino]ethanesulfonic acid

sodium 2-[methyl(oxido)amino]ethanesulfonic acid (PubChem CID 175275747) has the molecular formula C3H8NNaO4S and a molecular weight of 177.16 g/mol. Its IUPAC name is sodium 2-[methyl(oxido)amino]ethanesulfonic acid.

Molecular Properties

Compound Namesodium 2-[methyl(oxido)amino]ethanesulfonic acid
PubChem CID175275747
Molecular FormulaC3H8NNaO4S
Molecular Weight177.16 g/mol
Exact Mass177.01
IUPAC Namesodium 2-[methyl(oxido)amino]ethanesulfonic acid
SMILESCN([O-])CCS(=O)(=O)O.[Na+]
InChIInChI=1S/C3H8NO4S.Na/c1-4(5)2-3-9(6,7)8;/h2-3H2,1H3,(H,6,7,8);/q-1;+1
InChIKeyPBDVIMOFNBXQSA-UHFFFAOYSA-N
XLogP-3.69
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 5-3.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[methyl(oxido)amino]ethanesulfonic acid?
The IUPAC name of sodium 2-[methyl(oxido)amino]ethanesulfonic acid (CID 175275747) is sodium 2-[methyl(oxido)amino]ethanesulfonic acid.
What is the SMILES notation for sodium 2-[methyl(oxido)amino]ethanesulfonic acid?
The canonical SMILES for sodium 2-[methyl(oxido)amino]ethanesulfonic acid is CN([O-])CCS(=O)(=O)O.[Na+].
What is the InChIKey of sodium 2-[methyl(oxido)amino]ethanesulfonic acid?
The InChIKey is PBDVIMOFNBXQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8NO4S.Na/c1-4(5)2-3-9(6,7)8;/h2-3H2,1H3,(H,6,7,8);/q-1;+1.
What are the key properties of sodium 2-[methyl(oxido)amino]ethanesulfonic acid?
sodium 2-[methyl(oxido)amino]ethanesulfonic acid has a molecular weight of 177.16 g/mol, XLogP of -3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[methyl(oxido)amino]ethanesulfonic acid is sourced from PubChem (CID 175275747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).