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

C6H15NO5S — CID 6993707

IUPAC2-[bis(2-hydroxyethyl)azaniumyl]ethanesulfonate
SMILESO=S(=O)([O-])CC[NH+](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)
InChIKeyAJTVSSFTXWNIRG-UHFFFAOYSA-N
MW213.25 g/mol
LogP-3.60
Rot. Bonds7

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

2-[bis(2-hydroxyethyl)azaniumyl]ethanesulfonate (PubChem CID 6993707) has the molecular formula C6H15NO5S and a molecular weight of 213.25 g/mol. Its IUPAC name is 2-[bis(2-hydroxyethyl)azaniumyl]ethanesulfonate.

Molecular Properties

Compound Name2-[bis(2-hydroxyethyl)azaniumyl]ethanesulfonate
PubChem CID6993707
Molecular FormulaC6H15NO5S
Molecular Weight213.25 g/mol
Exact Mass213.07
IUPAC Name2-[bis(2-hydroxyethyl)azaniumyl]ethanesulfonate
SMILESO=S(=O)([O-])CC[NH+](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)
InChIKeyAJTVSSFTXWNIRG-UHFFFAOYSA-N
XLogP-3.60
TPSA102.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.25
LogP ≤ 5-3.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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)azaniumyl]ethanesulfonate?
The IUPAC name of 2-[bis(2-hydroxyethyl)azaniumyl]ethanesulfonate (CID 6993707) is 2-[bis(2-hydroxyethyl)azaniumyl]ethanesulfonate.
What is the SMILES notation for 2-[bis(2-hydroxyethyl)azaniumyl]ethanesulfonate?
The canonical SMILES for 2-[bis(2-hydroxyethyl)azaniumyl]ethanesulfonate is O=S(=O)([O-])CC[NH+](CCO)CCO.
What is the InChIKey of 2-[bis(2-hydroxyethyl)azaniumyl]ethanesulfonate?
The InChIKey is AJTVSSFTXWNIRG-UHFFFAOYSA-N. 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).
What are the key properties of 2-[bis(2-hydroxyethyl)azaniumyl]ethanesulfonate?
2-[bis(2-hydroxyethyl)azaniumyl]ethanesulfonate has a molecular weight of 213.25 g/mol, XLogP of -3.60, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-hydroxyethyl)azaniumyl]ethanesulfonate is sourced from PubChem (CID 6993707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).