(prop-2-enoylamino) ethanesulfonate

C5H9NO4S — CID 18400254

IUPAC(prop-2-enoylamino) ethanesulfonate
SMILESC=CC(=O)NOS(=O)(=O)CC
InChIInChI=1S/C5H9NO4S/c1-3-5(7)6-10-11(8,9)4-2/h3H,1,4H2,2H3,(H,6,7)
InChIKeyLDYZLTIHTSPHMS-UHFFFAOYSA-N
MW179.20 g/mol
LogP-0.43
Rot. Bonds4

About (prop-2-enoylamino) ethanesulfonate

(prop-2-enoylamino) ethanesulfonate (PubChem CID 18400254) has the molecular formula C5H9NO4S and a molecular weight of 179.20 g/mol. Its IUPAC name is (prop-2-enoylamino) ethanesulfonate.

Molecular Properties

Compound Name(prop-2-enoylamino) ethanesulfonate
PubChem CID18400254
Molecular FormulaC5H9NO4S
Molecular Weight179.20 g/mol
Exact Mass179.03
IUPAC Name(prop-2-enoylamino) ethanesulfonate
SMILESC=CC(=O)NOS(=O)(=O)CC
InChIInChI=1S/C5H9NO4S/c1-3-5(7)6-10-11(8,9)4-2/h3H,1,4H2,2H3,(H,6,7)
InChIKeyLDYZLTIHTSPHMS-UHFFFAOYSA-N
XLogP-0.43
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.20
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (prop-2-enoylamino) ethanesulfonate?
The IUPAC name of (prop-2-enoylamino) ethanesulfonate (CID 18400254) is (prop-2-enoylamino) ethanesulfonate.
What is the SMILES notation for (prop-2-enoylamino) ethanesulfonate?
The canonical SMILES for (prop-2-enoylamino) ethanesulfonate is C=CC(=O)NOS(=O)(=O)CC.
What is the InChIKey of (prop-2-enoylamino) ethanesulfonate?
The InChIKey is LDYZLTIHTSPHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO4S/c1-3-5(7)6-10-11(8,9)4-2/h3H,1,4H2,2H3,(H,6,7).
What are the key properties of (prop-2-enoylamino) ethanesulfonate?
(prop-2-enoylamino) ethanesulfonate has a molecular weight of 179.20 g/mol, XLogP of -0.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (prop-2-enoylamino) ethanesulfonate is sourced from PubChem (CID 18400254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).