ethanesulfonic acid;prop-2-en-1-amine

C5H13NO3S — CID 87401120

IUPACethanesulfonic acid;prop-2-en-1-amine
SMILESC=CCN.CCS(=O)(=O)O
InChIInChI=1S/C3H7N.C2H6O3S/c1-2-3-4;1-2-6(3,4)5/h2H,1,3-4H2;2H2,1H3,(H,3,4,5)
InChIKeyWKGBIHQWULRQOL-UHFFFAOYSA-N
MW167.23 g/mol
LogP0.03
Rot. Bonds2

About ethanesulfonic acid;prop-2-en-1-amine

ethanesulfonic acid;prop-2-en-1-amine (PubChem CID 87401120) has the molecular formula C5H13NO3S and a molecular weight of 167.23 g/mol. Its IUPAC name is ethanesulfonic acid;prop-2-en-1-amine.

Molecular Properties

Compound Nameethanesulfonic acid;prop-2-en-1-amine
PubChem CID87401120
Molecular FormulaC5H13NO3S
Molecular Weight167.23 g/mol
Exact Mass167.06
IUPAC Nameethanesulfonic acid;prop-2-en-1-amine
SMILESC=CCN.CCS(=O)(=O)O
InChIInChI=1S/C3H7N.C2H6O3S/c1-2-3-4;1-2-6(3,4)5/h2H,1,3-4H2;2H2,1H3,(H,3,4,5)
InChIKeyWKGBIHQWULRQOL-UHFFFAOYSA-N
XLogP0.03
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethanesulfonic acid;prop-2-en-1-amine?
The IUPAC name of ethanesulfonic acid;prop-2-en-1-amine (CID 87401120) is ethanesulfonic acid;prop-2-en-1-amine.
What is the SMILES notation for ethanesulfonic acid;prop-2-en-1-amine?
The canonical SMILES for ethanesulfonic acid;prop-2-en-1-amine is C=CCN.CCS(=O)(=O)O.
What is the InChIKey of ethanesulfonic acid;prop-2-en-1-amine?
The InChIKey is WKGBIHQWULRQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7N.C2H6O3S/c1-2-3-4;1-2-6(3,4)5/h2H,1,3-4H2;2H2,1H3,(H,3,4,5).
What are the key properties of ethanesulfonic acid;prop-2-en-1-amine?
ethanesulfonic acid;prop-2-en-1-amine has a molecular weight of 167.23 g/mol, XLogP of 0.03, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethanesulfonic acid;prop-2-en-1-amine is sourced from PubChem (CID 87401120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).