2-aminoethanesulfonate

C2H6NO3S- — CID 5460761

IUPAC2-aminoethanesulfonate
SMILESNCCS(=O)(=O)[O-]
InChIInChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)/p-1
InChIKeyXOAAWQZATWQOTB-UHFFFAOYSA-M
MW124.14 g/mol
LogP-1.51
Rot. Bonds2

About 2-aminoethanesulfonate

2-aminoethanesulfonate (PubChem CID 5460761) has the molecular formula C2H6NO3S- and a molecular weight of 124.14 g/mol. Its IUPAC name is 2-aminoethanesulfonate.

Molecular Properties

Compound Name2-aminoethanesulfonate
PubChem CID5460761
Molecular FormulaC2H6NO3S-
Molecular Weight124.14 g/mol
Exact Mass124.01
IUPAC Name2-aminoethanesulfonate
SMILESNCCS(=O)(=O)[O-]
InChIInChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)/p-1
InChIKeyXOAAWQZATWQOTB-UHFFFAOYSA-M
XLogP-1.51
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 5-1.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-aminoethanesulfonate?
The IUPAC name of 2-aminoethanesulfonate (CID 5460761) is 2-aminoethanesulfonate.
What is the SMILES notation for 2-aminoethanesulfonate?
The canonical SMILES for 2-aminoethanesulfonate is NCCS(=O)(=O)[O-].
What is the InChIKey of 2-aminoethanesulfonate?
The InChIKey is XOAAWQZATWQOTB-UHFFFAOYSA-M. The full InChI is InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)/p-1.
What are the key properties of 2-aminoethanesulfonate?
2-aminoethanesulfonate has a molecular weight of 124.14 g/mol, XLogP of -1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanesulfonate is sourced from PubChem (CID 5460761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).