2-(prop-2-enoylamino)ethanesulfonate

C5H8NO4S- — CID 21277661

IUPAC2-(prop-2-enoylamino)ethanesulfonate
SMILESC=CC(=O)NCCS(=O)(=O)[O-]
InChIInChI=1S/C5H9NO4S/c1-2-5(7)6-3-4-11(8,9)10/h2H,1,3-4H2,(H,6,7)(H,8,9,10)/p-1
InChIKeyUVDYBBRVDUKNFV-UHFFFAOYSA-M
MW178.19 g/mol
LogP-1.17
Rot. Bonds4

About 2-(prop-2-enoylamino)ethanesulfonate

2-(prop-2-enoylamino)ethanesulfonate (PubChem CID 21277661) has the molecular formula C5H8NO4S- and a molecular weight of 178.19 g/mol. Its IUPAC name is 2-(prop-2-enoylamino)ethanesulfonate.

Molecular Properties

Compound Name2-(prop-2-enoylamino)ethanesulfonate
PubChem CID21277661
Molecular FormulaC5H8NO4S-
Molecular Weight178.19 g/mol
Exact Mass178.02
IUPAC Name2-(prop-2-enoylamino)ethanesulfonate
SMILESC=CC(=O)NCCS(=O)(=O)[O-]
InChIInChI=1S/C5H9NO4S/c1-2-5(7)6-3-4-11(8,9)10/h2H,1,3-4H2,(H,6,7)(H,8,9,10)/p-1
InChIKeyUVDYBBRVDUKNFV-UHFFFAOYSA-M
XLogP-1.17
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 5-1.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(prop-2-enoylamino)ethanesulfonate?
The IUPAC name of 2-(prop-2-enoylamino)ethanesulfonate (CID 21277661) is 2-(prop-2-enoylamino)ethanesulfonate.
What is the SMILES notation for 2-(prop-2-enoylamino)ethanesulfonate?
The canonical SMILES for 2-(prop-2-enoylamino)ethanesulfonate is C=CC(=O)NCCS(=O)(=O)[O-].
What is the InChIKey of 2-(prop-2-enoylamino)ethanesulfonate?
The InChIKey is UVDYBBRVDUKNFV-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H9NO4S/c1-2-5(7)6-3-4-11(8,9)10/h2H,1,3-4H2,(H,6,7)(H,8,9,10)/p-1.
What are the key properties of 2-(prop-2-enoylamino)ethanesulfonate?
2-(prop-2-enoylamino)ethanesulfonate has a molecular weight of 178.19 g/mol, XLogP of -1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(prop-2-enoylamino)ethanesulfonate is sourced from PubChem (CID 21277661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).