(2,2-dioxooxathiolan-4-yl) but-2-enoate

C7H10O5S — CID 123288602

IUPAC(2,2-dioxooxathiolan-4-yl) but-2-enoate
SMILESCC=CC(=O)OC1COS(=O)(=O)C1
InChIInChI=1S/C7H10O5S/c1-2-3-7(8)12-6-4-11-13(9,10)5-6/h2-3,6H,4-5H2,1H3
InChIKeyJWTMHUFQIVMISQ-UHFFFAOYSA-N
MW206.22 g/mol
LogP-0.17
Rot. Bonds2

About (2,2-dioxooxathiolan-4-yl) but-2-enoate

(2,2-dioxooxathiolan-4-yl) but-2-enoate (PubChem CID 123288602) has the molecular formula C7H10O5S and a molecular weight of 206.22 g/mol. Its IUPAC name is (2,2-dioxooxathiolan-4-yl) but-2-enoate.

Molecular Properties

Compound Name(2,2-dioxooxathiolan-4-yl) but-2-enoate
PubChem CID123288602
Molecular FormulaC7H10O5S
Molecular Weight206.22 g/mol
Exact Mass206.02
IUPAC Name(2,2-dioxooxathiolan-4-yl) but-2-enoate
SMILESCC=CC(=O)OC1COS(=O)(=O)C1
InChIInChI=1S/C7H10O5S/c1-2-3-7(8)12-6-4-11-13(9,10)5-6/h2-3,6H,4-5H2,1H3
InChIKeyJWTMHUFQIVMISQ-UHFFFAOYSA-N
XLogP-0.17
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.22
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (2,2-dioxooxathiolan-4-yl) but-2-enoate?
The IUPAC name of (2,2-dioxooxathiolan-4-yl) but-2-enoate (CID 123288602) is (2,2-dioxooxathiolan-4-yl) but-2-enoate.
What is the SMILES notation for (2,2-dioxooxathiolan-4-yl) but-2-enoate?
The canonical SMILES for (2,2-dioxooxathiolan-4-yl) but-2-enoate is CC=CC(=O)OC1COS(=O)(=O)C1.
What is the InChIKey of (2,2-dioxooxathiolan-4-yl) but-2-enoate?
The InChIKey is JWTMHUFQIVMISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O5S/c1-2-3-7(8)12-6-4-11-13(9,10)5-6/h2-3,6H,4-5H2,1H3.
What are the key properties of (2,2-dioxooxathiolan-4-yl) but-2-enoate?
(2,2-dioxooxathiolan-4-yl) but-2-enoate has a molecular weight of 206.22 g/mol, XLogP of -0.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dioxooxathiolan-4-yl) but-2-enoate is sourced from PubChem (CID 123288602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).