propylsulfonyl but-2-enoate

C7H12O4S — CID 57036504

IUPACpropylsulfonyl but-2-enoate
SMILESCC=CC(=O)OS(=O)(=O)CCC
InChIInChI=1S/C7H12O4S/c1-3-5-7(8)11-12(9,10)6-4-2/h3,5H,4,6H2,1-2H3
InChIKeyZOWSLHCXINLIJQ-UHFFFAOYSA-N
MW192.24 g/mol
LogP0.85
Rot. Bonds4

About propylsulfonyl but-2-enoate

propylsulfonyl but-2-enoate (PubChem CID 57036504) has the molecular formula C7H12O4S and a molecular weight of 192.24 g/mol. Its IUPAC name is propylsulfonyl but-2-enoate.

Molecular Properties

Compound Namepropylsulfonyl but-2-enoate
PubChem CID57036504
Molecular FormulaC7H12O4S
Molecular Weight192.24 g/mol
Exact Mass192.05
IUPAC Namepropylsulfonyl but-2-enoate
SMILESCC=CC(=O)OS(=O)(=O)CCC
InChIInChI=1S/C7H12O4S/c1-3-5-7(8)11-12(9,10)6-4-2/h3,5H,4,6H2,1-2H3
InChIKeyZOWSLHCXINLIJQ-UHFFFAOYSA-N
XLogP0.85
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 50.85
H-Bond Donors ≤ 50
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 propylsulfonyl but-2-enoate?
The IUPAC name of propylsulfonyl but-2-enoate (CID 57036504) is propylsulfonyl but-2-enoate.
What is the SMILES notation for propylsulfonyl but-2-enoate?
The canonical SMILES for propylsulfonyl but-2-enoate is CC=CC(=O)OS(=O)(=O)CCC.
What is the InChIKey of propylsulfonyl but-2-enoate?
The InChIKey is ZOWSLHCXINLIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4S/c1-3-5-7(8)11-12(9,10)6-4-2/h3,5H,4,6H2,1-2H3.
What are the key properties of propylsulfonyl but-2-enoate?
propylsulfonyl but-2-enoate has a molecular weight of 192.24 g/mol, XLogP of 0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propylsulfonyl but-2-enoate is sourced from PubChem (CID 57036504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).