sodium 2-[methyl(prop-2-enyl)amino]ethanesulfonate

C6H12NNaO3S — CID 87211750

IUPACsodium 2-[methyl(prop-2-enyl)amino]ethanesulfonate
SMILESC=CCN(C)CCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C6H13NO3S.Na/c1-3-4-7(2)5-6-11(8,9)10;/h3H,1,4-6H2,2H3,(H,8,9,10);/q;+1/p-1
InChIKeyZTOZDLKAXBAGJF-UHFFFAOYSA-M
MW201.22 g/mol
LogP-3.35
Rot. Bonds5

About sodium 2-[methyl(prop-2-enyl)amino]ethanesulfonate

sodium 2-[methyl(prop-2-enyl)amino]ethanesulfonate (PubChem CID 87211750) has the molecular formula C6H12NNaO3S and a molecular weight of 201.22 g/mol. Its IUPAC name is sodium 2-[methyl(prop-2-enyl)amino]ethanesulfonate.

Molecular Properties

Compound Namesodium 2-[methyl(prop-2-enyl)amino]ethanesulfonate
PubChem CID87211750
Molecular FormulaC6H12NNaO3S
Molecular Weight201.22 g/mol
Exact Mass201.04
IUPAC Namesodium 2-[methyl(prop-2-enyl)amino]ethanesulfonate
SMILESC=CCN(C)CCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C6H13NO3S.Na/c1-3-4-7(2)5-6-11(8,9)10;/h3H,1,4-6H2,2H3,(H,8,9,10);/q;+1/p-1
InChIKeyZTOZDLKAXBAGJF-UHFFFAOYSA-M
XLogP-3.35
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 5-3.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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(prop-2-enyl)amino]ethanesulfonate?
The IUPAC name of sodium 2-[methyl(prop-2-enyl)amino]ethanesulfonate (CID 87211750) is sodium 2-[methyl(prop-2-enyl)amino]ethanesulfonate.
What is the SMILES notation for sodium 2-[methyl(prop-2-enyl)amino]ethanesulfonate?
The canonical SMILES for sodium 2-[methyl(prop-2-enyl)amino]ethanesulfonate is C=CCN(C)CCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[methyl(prop-2-enyl)amino]ethanesulfonate?
The InChIKey is ZTOZDLKAXBAGJF-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H13NO3S.Na/c1-3-4-7(2)5-6-11(8,9)10;/h3H,1,4-6H2,2H3,(H,8,9,10);/q;+1/p-1.
What are the key properties of sodium 2-[methyl(prop-2-enyl)amino]ethanesulfonate?
sodium 2-[methyl(prop-2-enyl)amino]ethanesulfonate has a molecular weight of 201.22 g/mol, XLogP of -3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[methyl(prop-2-enyl)amino]ethanesulfonate is sourced from PubChem (CID 87211750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).