2-sulfoethylazanium

C2H8NO3S+ — CID 23192578

IUPAC2-sulfoethylazanium
SMILES[NH3+]CCS(=O)(=O)O
InChIInChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)/p+1
InChIKeyXOAAWQZATWQOTB-UHFFFAOYSA-O
MW126.16 g/mol
LogP-1.88
Rot. Bonds2

About 2-sulfoethylazanium

2-sulfoethylazanium (PubChem CID 23192578) has the molecular formula C2H8NO3S+ and a molecular weight of 126.16 g/mol. Its IUPAC name is 2-sulfoethylazanium.

Molecular Properties

Compound Name2-sulfoethylazanium
PubChem CID23192578
Molecular FormulaC2H8NO3S+
Molecular Weight126.16 g/mol
Exact Mass126.02
IUPAC Name2-sulfoethylazanium
SMILES[NH3+]CCS(=O)(=O)O
InChIInChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)/p+1
InChIKeyXOAAWQZATWQOTB-UHFFFAOYSA-O
XLogP-1.88
TPSA82.01 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.16
LogP ≤ 5-1.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Taurine
CID 1123
Tramiprosate
CID 1646
Hypotaurine
CID 107812
2-Ammonioethanesulfonate
CID 4068592
N-Methyltaurine
CID 7882
N-Chlorotaurine
CID 108018
Sodium Taurate
CID 23666486
2-Ammonioethanesulfinate
CID 25244088
Potassium Taurate
CID 23698856
Tramiprosate Sodium
CID 23663660
3-Azaniumylpropane-1-sulfonate
CID 6991996
2-Aminoethanesulfonate
CID 5460761

Frequently Asked Questions

What is the IUPAC name of 2-sulfoethylazanium?
The IUPAC name of 2-sulfoethylazanium (CID 23192578) is 2-sulfoethylazanium.
What is the SMILES notation for 2-sulfoethylazanium?
The canonical SMILES for 2-sulfoethylazanium is [NH3+]CCS(=O)(=O)O.
What is the InChIKey of 2-sulfoethylazanium?
The InChIKey is XOAAWQZATWQOTB-UHFFFAOYSA-O. 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-sulfoethylazanium?
2-sulfoethylazanium has a molecular weight of 126.16 g/mol, XLogP of -1.88, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfoethylazanium is sourced from PubChem (CID 23192578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).