(1,1-dioxothiolan-3-yl) 2-(4-methylphenoxy)acetate

C13H16O5S — CID 653051

IUPAC(1,1-dioxothiolan-3-yl) 2-(4-methylphenoxy)acetate
SMILESCc1ccc(OCC(=O)OC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C13H16O5S/c1-10-2-4-11(5-3-10)17-8-13(14)18-12-6-7-19(15,16)9-12/h2-5,12H,6-9H2,1H3
InChIKeyAYRKLZXFHOGHPV-UHFFFAOYSA-N
MW284.33 g/mol
LogP1.10
Rot. Bonds4

About (1,1-dioxothiolan-3-yl) 2-(4-methylphenoxy)acetate

(1,1-dioxothiolan-3-yl) 2-(4-methylphenoxy)acetate (PubChem CID 653051) has the molecular formula C13H16O5S and a molecular weight of 284.33 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl) 2-(4-methylphenoxy)acetate.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl) 2-(4-methylphenoxy)acetate
PubChem CID653051
Molecular FormulaC13H16O5S
Molecular Weight284.33 g/mol
Exact Mass284.07
IUPAC Name(1,1-dioxothiolan-3-yl) 2-(4-methylphenoxy)acetate
SMILESCc1ccc(OCC(=O)OC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C13H16O5S/c1-10-2-4-11(5-3-10)17-8-13(14)18-12-6-7-19(15,16)9-12/h2-5,12H,6-9H2,1H3
InChIKeyAYRKLZXFHOGHPV-UHFFFAOYSA-N
XLogP1.10
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-3-yl) 2-(4-methylphenoxy)acetate?
The IUPAC name of (1,1-dioxothiolan-3-yl) 2-(4-methylphenoxy)acetate (CID 653051) is (1,1-dioxothiolan-3-yl) 2-(4-methylphenoxy)acetate.
What is the SMILES notation for (1,1-dioxothiolan-3-yl) 2-(4-methylphenoxy)acetate?
The canonical SMILES for (1,1-dioxothiolan-3-yl) 2-(4-methylphenoxy)acetate is Cc1ccc(OCC(=O)OC2CCS(=O)(=O)C2)cc1.
What is the InChIKey of (1,1-dioxothiolan-3-yl) 2-(4-methylphenoxy)acetate?
The InChIKey is AYRKLZXFHOGHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5S/c1-10-2-4-11(5-3-10)17-8-13(14)18-12-6-7-19(15,16)9-12/h2-5,12H,6-9H2,1H3.
What are the key properties of (1,1-dioxothiolan-3-yl) 2-(4-methylphenoxy)acetate?
(1,1-dioxothiolan-3-yl) 2-(4-methylphenoxy)acetate has a molecular weight of 284.33 g/mol, XLogP of 1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-3-yl) 2-(4-methylphenoxy)acetate is sourced from PubChem (CID 653051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).