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

C6H14NO5S- — CID 4189398

IUPAC2-[bis(2-hydroxyethyl)amino]ethanesulfonate
SMILESO=S(=O)([O-])CCN(CCO)CCO
InChIInChI=1S/C6H15NO5S/c8-4-1-7(2-5-9)3-6-13(10,11)12/h8-9H,1-6H2,(H,10,11,12)/p-1
InChIKeyAJTVSSFTXWNIRG-UHFFFAOYSA-M
MW212.25 g/mol
LogP-2.18
Rot. Bonds7

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

2-[bis(2-hydroxyethyl)amino]ethanesulfonate (PubChem CID 4189398) has the molecular formula C6H14NO5S- and a molecular weight of 212.25 g/mol. Its IUPAC name is 2-[bis(2-hydroxyethyl)amino]ethanesulfonate.

Molecular Properties

Compound Name2-[bis(2-hydroxyethyl)amino]ethanesulfonate
PubChem CID4189398
Molecular FormulaC6H14NO5S-
Molecular Weight212.25 g/mol
Exact Mass212.06
IUPAC Name2-[bis(2-hydroxyethyl)amino]ethanesulfonate
SMILESO=S(=O)([O-])CCN(CCO)CCO
InChIInChI=1S/C6H15NO5S/c8-4-1-7(2-5-9)3-6-13(10,11)12/h8-9H,1-6H2,(H,10,11,12)/p-1
InChIKeyAJTVSSFTXWNIRG-UHFFFAOYSA-M
XLogP-2.18
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 5-2.18
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 2-[bis(2-hydroxyethyl)amino]ethanesulfonate?
The IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanesulfonate (CID 4189398) is 2-[bis(2-hydroxyethyl)amino]ethanesulfonate.
What is the SMILES notation for 2-[bis(2-hydroxyethyl)amino]ethanesulfonate?
The canonical SMILES for 2-[bis(2-hydroxyethyl)amino]ethanesulfonate is O=S(=O)([O-])CCN(CCO)CCO.
What is the InChIKey of 2-[bis(2-hydroxyethyl)amino]ethanesulfonate?
The InChIKey is AJTVSSFTXWNIRG-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H15NO5S/c8-4-1-7(2-5-9)3-6-13(10,11)12/h8-9H,1-6H2,(H,10,11,12)/p-1.
What are the key properties of 2-[bis(2-hydroxyethyl)amino]ethanesulfonate?
2-[bis(2-hydroxyethyl)amino]ethanesulfonate has a molecular weight of 212.25 g/mol, XLogP of -2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-hydroxyethyl)amino]ethanesulfonate is sourced from PubChem (CID 4189398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).