phenyl 2-(1,1-dioxothiolan-3-yl)acetate

C12H14O4S — CID 4562184

IUPACphenyl 2-(1,1-dioxothiolan-3-yl)acetate
SMILESO=C(CC1CCS(=O)(=O)C1)Oc1ccccc1
InChIInChI=1S/C12H14O4S/c13-12(16-11-4-2-1-3-5-11)8-10-6-7-17(14,15)9-10/h1-5,10H,6-9H2
InChIKeyLKFMVYYJJDNYFY-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.42
Rot. Bonds3

About phenyl 2-(1,1-dioxothiolan-3-yl)acetate

phenyl 2-(1,1-dioxothiolan-3-yl)acetate (PubChem CID 4562184) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is phenyl 2-(1,1-dioxothiolan-3-yl)acetate.

Molecular Properties

Compound Namephenyl 2-(1,1-dioxothiolan-3-yl)acetate
PubChem CID4562184
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Namephenyl 2-(1,1-dioxothiolan-3-yl)acetate
SMILESO=C(CC1CCS(=O)(=O)C1)Oc1ccccc1
InChIInChI=1S/C12H14O4S/c13-12(16-11-4-2-1-3-5-11)8-10-6-7-17(14,15)9-10/h1-5,10H,6-9H2
InChIKeyLKFMVYYJJDNYFY-UHFFFAOYSA-N
XLogP1.42
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl 2-(1,1-dioxothiolan-3-yl)acetate?
The IUPAC name of phenyl 2-(1,1-dioxothiolan-3-yl)acetate (CID 4562184) is phenyl 2-(1,1-dioxothiolan-3-yl)acetate.
What is the SMILES notation for phenyl 2-(1,1-dioxothiolan-3-yl)acetate?
The canonical SMILES for phenyl 2-(1,1-dioxothiolan-3-yl)acetate is O=C(CC1CCS(=O)(=O)C1)Oc1ccccc1.
What is the InChIKey of phenyl 2-(1,1-dioxothiolan-3-yl)acetate?
The InChIKey is LKFMVYYJJDNYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4S/c13-12(16-11-4-2-1-3-5-11)8-10-6-7-17(14,15)9-10/h1-5,10H,6-9H2.
What are the key properties of phenyl 2-(1,1-dioxothiolan-3-yl)acetate?
phenyl 2-(1,1-dioxothiolan-3-yl)acetate has a molecular weight of 254.31 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-(1,1-dioxothiolan-3-yl)acetate is sourced from PubChem (CID 4562184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).