methyl (prop-2-enoylamino)methanesulfonate

C5H9NO4S — CID 90278437

IUPACmethyl (prop-2-enoylamino)methanesulfonate
SMILESC=CC(=O)NCS(=O)(=O)OC
InChIInChI=1S/C5H9NO4S/c1-3-5(7)6-4-11(8,9)10-2/h3H,1,4H2,2H3,(H,6,7)
InChIKeyJDHMVBFZOPVWTK-UHFFFAOYSA-N
MW179.20 g/mol
LogP-0.78
Rot. Bonds4

About methyl (prop-2-enoylamino)methanesulfonate

methyl (prop-2-enoylamino)methanesulfonate (PubChem CID 90278437) has the molecular formula C5H9NO4S and a molecular weight of 179.20 g/mol. Its IUPAC name is methyl (prop-2-enoylamino)methanesulfonate.

Molecular Properties

Compound Namemethyl (prop-2-enoylamino)methanesulfonate
PubChem CID90278437
Molecular FormulaC5H9NO4S
Molecular Weight179.20 g/mol
Exact Mass179.03
IUPAC Namemethyl (prop-2-enoylamino)methanesulfonate
SMILESC=CC(=O)NCS(=O)(=O)OC
InChIInChI=1S/C5H9NO4S/c1-3-5(7)6-4-11(8,9)10-2/h3H,1,4H2,2H3,(H,6,7)
InChIKeyJDHMVBFZOPVWTK-UHFFFAOYSA-N
XLogP-0.78
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 ≤ 5-0.78
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_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (prop-2-enoylamino)methanesulfonate?
The IUPAC name of methyl (prop-2-enoylamino)methanesulfonate (CID 90278437) is methyl (prop-2-enoylamino)methanesulfonate.
What is the SMILES notation for methyl (prop-2-enoylamino)methanesulfonate?
The canonical SMILES for methyl (prop-2-enoylamino)methanesulfonate is C=CC(=O)NCS(=O)(=O)OC.
What is the InChIKey of methyl (prop-2-enoylamino)methanesulfonate?
The InChIKey is JDHMVBFZOPVWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO4S/c1-3-5(7)6-4-11(8,9)10-2/h3H,1,4H2,2H3,(H,6,7).
What are the key properties of methyl (prop-2-enoylamino)methanesulfonate?
methyl (prop-2-enoylamino)methanesulfonate has a molecular weight of 179.20 g/mol, XLogP of -0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (prop-2-enoylamino)methanesulfonate is sourced from PubChem (CID 90278437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).