1-(prop-2-enoylamino)ethanesulfonic acid

C5H9NO4S — CID 18361641

IUPAC1-(prop-2-enoylamino)ethanesulfonic acid
SMILESC=CC(=O)NC(C)S(=O)(=O)O
InChIInChI=1S/C5H9NO4S/c1-3-5(7)6-4(2)11(8,9)10/h3-4H,1H2,2H3,(H,6,7)(H,8,9,10)
InChIKeyZLPXFBBKYQYQEA-UHFFFAOYSA-N
MW179.20 g/mol
LogP-0.48
Rot. Bonds3

About 1-(prop-2-enoylamino)ethanesulfonic acid

1-(prop-2-enoylamino)ethanesulfonic acid (PubChem CID 18361641) has the molecular formula C5H9NO4S and a molecular weight of 179.20 g/mol. Its IUPAC name is 1-(prop-2-enoylamino)ethanesulfonic acid.

Molecular Properties

Compound Name1-(prop-2-enoylamino)ethanesulfonic acid
PubChem CID18361641
Molecular FormulaC5H9NO4S
Molecular Weight179.20 g/mol
Exact Mass179.03
IUPAC Name1-(prop-2-enoylamino)ethanesulfonic acid
SMILESC=CC(=O)NC(C)S(=O)(=O)O
InChIInChI=1S/C5H9NO4S/c1-3-5(7)6-4(2)11(8,9)10/h3-4H,1H2,2H3,(H,6,7)(H,8,9,10)
InChIKeyZLPXFBBKYQYQEA-UHFFFAOYSA-N
XLogP-0.48
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.20
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(prop-2-enoylamino)ethanesulfonic acid?
The IUPAC name of 1-(prop-2-enoylamino)ethanesulfonic acid (CID 18361641) is 1-(prop-2-enoylamino)ethanesulfonic acid.
What is the SMILES notation for 1-(prop-2-enoylamino)ethanesulfonic acid?
The canonical SMILES for 1-(prop-2-enoylamino)ethanesulfonic acid is C=CC(=O)NC(C)S(=O)(=O)O.
What is the InChIKey of 1-(prop-2-enoylamino)ethanesulfonic acid?
The InChIKey is ZLPXFBBKYQYQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO4S/c1-3-5(7)6-4(2)11(8,9)10/h3-4H,1H2,2H3,(H,6,7)(H,8,9,10).
What are the key properties of 1-(prop-2-enoylamino)ethanesulfonic acid?
1-(prop-2-enoylamino)ethanesulfonic acid has a molecular weight of 179.20 g/mol, XLogP of -0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(prop-2-enoylamino)ethanesulfonic acid is sourced from PubChem (CID 18361641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).