ethyl 2-aminoethanesulfonate

C4H11NO3S — CID 19785730

IUPACethyl 2-aminoethanesulfonate
SMILESCCOS(=O)(=O)CCN
InChIInChI=1S/C4H11NO3S/c1-2-8-9(6,7)4-3-5/h2-5H2,1H3
InChIKeyNOCPWLLWTLUZCS-UHFFFAOYSA-N
MW153.20 g/mol
LogP-0.69
Rot. Bonds4

About ethyl 2-aminoethanesulfonate

ethyl 2-aminoethanesulfonate (PubChem CID 19785730) has the molecular formula C4H11NO3S and a molecular weight of 153.20 g/mol. Its IUPAC name is ethyl 2-aminoethanesulfonate.

Molecular Properties

Compound Nameethyl 2-aminoethanesulfonate
PubChem CID19785730
Molecular FormulaC4H11NO3S
Molecular Weight153.20 g/mol
Exact Mass153.05
IUPAC Nameethyl 2-aminoethanesulfonate
SMILESCCOS(=O)(=O)CCN
InChIInChI=1S/C4H11NO3S/c1-2-8-9(6,7)4-3-5/h2-5H2,1H3
InChIKeyNOCPWLLWTLUZCS-UHFFFAOYSA-N
XLogP-0.69
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.20
LogP ≤ 5-0.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-aminoethanesulfonate?
The IUPAC name of ethyl 2-aminoethanesulfonate (CID 19785730) is ethyl 2-aminoethanesulfonate.
What is the SMILES notation for ethyl 2-aminoethanesulfonate?
The canonical SMILES for ethyl 2-aminoethanesulfonate is CCOS(=O)(=O)CCN.
What is the InChIKey of ethyl 2-aminoethanesulfonate?
The InChIKey is NOCPWLLWTLUZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NO3S/c1-2-8-9(6,7)4-3-5/h2-5H2,1H3.
What are the key properties of ethyl 2-aminoethanesulfonate?
ethyl 2-aminoethanesulfonate has a molecular weight of 153.20 g/mol, XLogP of -0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-aminoethanesulfonate is sourced from PubChem (CID 19785730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).