sodium 2-[bis(2-hydroxyethyl)amino]ethanesulfonate

C6H14NNaO5S — CID 23671640

IUPACsodium 2-[bis(2-hydroxyethyl)amino]ethanesulfonate
SMILESO=S(=O)([O-])CCN(CCO)CCO.[Na+]
InChIInChI=1S/C6H15NO5S.Na/c8-4-1-7(2-5-9)3-6-13(10,11)12;/h8-9H,1-6H2,(H,10,11,12);/q;+1/p-1
InChIKeyCFQLQLSIZOWFNV-UHFFFAOYSA-M
MW235.24 g/mol
LogP-5.18
Rot. Bonds7

About sodium 2-[bis(2-hydroxyethyl)amino]ethanesulfonate

sodium 2-[bis(2-hydroxyethyl)amino]ethanesulfonate (PubChem CID 23671640) has the molecular formula C6H14NNaO5S and a molecular weight of 235.24 g/mol. Its IUPAC name is sodium 2-[bis(2-hydroxyethyl)amino]ethanesulfonate.

Molecular Properties

Compound Namesodium 2-[bis(2-hydroxyethyl)amino]ethanesulfonate
PubChem CID23671640
Molecular FormulaC6H14NNaO5S
Molecular Weight235.24 g/mol
Exact Mass235.05
IUPAC Namesodium 2-[bis(2-hydroxyethyl)amino]ethanesulfonate
SMILESO=S(=O)([O-])CCN(CCO)CCO.[Na+]
InChIInChI=1S/C6H15NO5S.Na/c8-4-1-7(2-5-9)3-6-13(10,11)12;/h8-9H,1-6H2,(H,10,11,12);/q;+1/p-1
InChIKeyCFQLQLSIZOWFNV-UHFFFAOYSA-M
XLogP-5.18
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 5-5.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[bis(2-hydroxyethyl)amino]ethanesulfonate?
The IUPAC name of sodium 2-[bis(2-hydroxyethyl)amino]ethanesulfonate (CID 23671640) is sodium 2-[bis(2-hydroxyethyl)amino]ethanesulfonate.
What is the SMILES notation for sodium 2-[bis(2-hydroxyethyl)amino]ethanesulfonate?
The canonical SMILES for sodium 2-[bis(2-hydroxyethyl)amino]ethanesulfonate is O=S(=O)([O-])CCN(CCO)CCO.[Na+].
What is the InChIKey of sodium 2-[bis(2-hydroxyethyl)amino]ethanesulfonate?
The InChIKey is CFQLQLSIZOWFNV-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H15NO5S.Na/c8-4-1-7(2-5-9)3-6-13(10,11)12;/h8-9H,1-6H2,(H,10,11,12);/q;+1/p-1.
What are the key properties of sodium 2-[bis(2-hydroxyethyl)amino]ethanesulfonate?
sodium 2-[bis(2-hydroxyethyl)amino]ethanesulfonate has a molecular weight of 235.24 g/mol, XLogP of -5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[bis(2-hydroxyethyl)amino]ethanesulfonate is sourced from PubChem (CID 23671640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).