2-aminoethanesulfonic acid

C2H7NO3S — CID 1123

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IUPAC2-aminoethanesulfonic acid
SMILESNCCS(=O)(=O)O
InChIInChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)
InChIKeyXOAAWQZATWQOTB-UHFFFAOYSA-N
MW125.15 g/mol
LogP-1.17
Rot. Bonds2

About 2-aminoethanesulfonic acid

2-aminoethanesulfonic acid (PubChem CID 1123) has the molecular formula C2H7NO3S and a molecular weight of 125.15 g/mol. Its IUPAC name is 2-aminoethanesulfonic acid.

Molecular Properties

Compound Name2-aminoethanesulfonic acid
PubChem CID1123
Molecular FormulaC2H7NO3S
Molecular Weight125.15 g/mol
Exact Mass125.01
IUPAC Name2-aminoethanesulfonic acid
SMILESNCCS(=O)(=O)O
InChIInChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)
InChIKeyXOAAWQZATWQOTB-UHFFFAOYSA-N
XLogP-1.17
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.15
LogP ≤ 5-1.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-aminoethanesulfonic acid?
The IUPAC name of 2-aminoethanesulfonic acid (CID 1123) is 2-aminoethanesulfonic acid.
What is the SMILES notation for 2-aminoethanesulfonic acid?
The canonical SMILES for 2-aminoethanesulfonic acid is NCCS(=O)(=O)O.
What is the InChIKey of 2-aminoethanesulfonic acid?
The InChIKey is XOAAWQZATWQOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6).
What are the key properties of 2-aminoethanesulfonic acid?
2-aminoethanesulfonic acid has a molecular weight of 125.15 g/mol, XLogP of -1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanesulfonic acid is sourced from PubChem (CID 1123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).