2-(prop-2-enylamino)ethanesulfonic acid

C5H11NO3S — CID 87112260

IUPAC2-(prop-2-enylamino)ethanesulfonic acid
SMILESC=CCNCCS(=O)(=O)O
InChIInChI=1S/C5H11NO3S/c1-2-3-6-4-5-10(7,8)9/h2,6H,1,3-5H2,(H,7,8,9)
InChIKeyZJIBKFQMOKQXQE-UHFFFAOYSA-N
MW165.21 g/mol
LogP-0.35
Rot. Bonds5

About 2-(prop-2-enylamino)ethanesulfonic acid

2-(prop-2-enylamino)ethanesulfonic acid (PubChem CID 87112260) has the molecular formula C5H11NO3S and a molecular weight of 165.21 g/mol. Its IUPAC name is 2-(prop-2-enylamino)ethanesulfonic acid.

Molecular Properties

Compound Name2-(prop-2-enylamino)ethanesulfonic acid
PubChem CID87112260
Molecular FormulaC5H11NO3S
Molecular Weight165.21 g/mol
Exact Mass165.05
IUPAC Name2-(prop-2-enylamino)ethanesulfonic acid
SMILESC=CCNCCS(=O)(=O)O
InChIInChI=1S/C5H11NO3S/c1-2-3-6-4-5-10(7,8)9/h2,6H,1,3-5H2,(H,7,8,9)
InChIKeyZJIBKFQMOKQXQE-UHFFFAOYSA-N
XLogP-0.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.21
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-(prop-2-enylamino)ethanesulfonic acid?
The IUPAC name of 2-(prop-2-enylamino)ethanesulfonic acid (CID 87112260) is 2-(prop-2-enylamino)ethanesulfonic acid.
What is the SMILES notation for 2-(prop-2-enylamino)ethanesulfonic acid?
The canonical SMILES for 2-(prop-2-enylamino)ethanesulfonic acid is C=CCNCCS(=O)(=O)O.
What is the InChIKey of 2-(prop-2-enylamino)ethanesulfonic acid?
The InChIKey is ZJIBKFQMOKQXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO3S/c1-2-3-6-4-5-10(7,8)9/h2,6H,1,3-5H2,(H,7,8,9).
What are the key properties of 2-(prop-2-enylamino)ethanesulfonic acid?
2-(prop-2-enylamino)ethanesulfonic acid has a molecular weight of 165.21 g/mol, XLogP of -0.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(prop-2-enylamino)ethanesulfonic acid is sourced from PubChem (CID 87112260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).