propyl (prop-2-enoylamino)methanesulfonate

C7H13NO4S — CID 57293864

IUPACpropyl (prop-2-enoylamino)methanesulfonate
SMILESC=CC(=O)NCS(=O)(=O)OCCC
InChIInChI=1S/C7H13NO4S/c1-3-5-12-13(10,11)6-8-7(9)4-2/h4H,2-3,5-6H2,1H3,(H,8,9)
InChIKeyUQASGWVUHPAOFD-UHFFFAOYSA-N
MW207.25 g/mol
LogP0.00
Rot. Bonds6

About propyl (prop-2-enoylamino)methanesulfonate

propyl (prop-2-enoylamino)methanesulfonate (PubChem CID 57293864) has the molecular formula C7H13NO4S and a molecular weight of 207.25 g/mol. Its IUPAC name is propyl (prop-2-enoylamino)methanesulfonate.

Molecular Properties

Compound Namepropyl (prop-2-enoylamino)methanesulfonate
PubChem CID57293864
Molecular FormulaC7H13NO4S
Molecular Weight207.25 g/mol
Exact Mass207.06
IUPAC Namepropyl (prop-2-enoylamino)methanesulfonate
SMILESC=CC(=O)NCS(=O)(=O)OCCC
InChIInChI=1S/C7H13NO4S/c1-3-5-12-13(10,11)6-8-7(9)4-2/h4H,2-3,5-6H2,1H3,(H,8,9)
InChIKeyUQASGWVUHPAOFD-UHFFFAOYSA-N
XLogP0.00
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 50.00
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 propyl (prop-2-enoylamino)methanesulfonate?
The IUPAC name of propyl (prop-2-enoylamino)methanesulfonate (CID 57293864) is propyl (prop-2-enoylamino)methanesulfonate.
What is the SMILES notation for propyl (prop-2-enoylamino)methanesulfonate?
The canonical SMILES for propyl (prop-2-enoylamino)methanesulfonate is C=CC(=O)NCS(=O)(=O)OCCC.
What is the InChIKey of propyl (prop-2-enoylamino)methanesulfonate?
The InChIKey is UQASGWVUHPAOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S/c1-3-5-12-13(10,11)6-8-7(9)4-2/h4H,2-3,5-6H2,1H3,(H,8,9).
What are the key properties of propyl (prop-2-enoylamino)methanesulfonate?
propyl (prop-2-enoylamino)methanesulfonate has a molecular weight of 207.25 g/mol, XLogP of 0.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (prop-2-enoylamino)methanesulfonate is sourced from PubChem (CID 57293864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).