ethyl 4-[2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetyl]oxybenzoate

C15H16O6S — CID 9455793

IUPACethyl 4-[2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetyl]oxybenzoate
SMILESCCOC(=O)c1ccc(OC(=O)C[C@@H]2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C15H16O6S/c1-2-20-15(17)12-3-5-13(6-4-12)21-14(16)9-11-7-8-22(18,19)10-11/h3-8,11H,2,9-10H2,1H3/t11-/m0/s1
InChIKeyIVEKJJWHLOKOFT-NSHDSACASA-N
MW324.35 g/mol
LogP1.72
Rot. Bonds5

About ethyl 4-[2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetyl]oxybenzoate

ethyl 4-[2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetyl]oxybenzoate (PubChem CID 9455793) has the molecular formula C15H16O6S and a molecular weight of 324.35 g/mol. Its IUPAC name is ethyl 4-[2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetyl]oxybenzoate.

Molecular Properties

Compound Nameethyl 4-[2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetyl]oxybenzoate
PubChem CID9455793
Molecular FormulaC15H16O6S
Molecular Weight324.35 g/mol
Exact Mass324.07
IUPAC Nameethyl 4-[2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetyl]oxybenzoate
SMILESCCOC(=O)c1ccc(OC(=O)C[C@@H]2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C15H16O6S/c1-2-20-15(17)12-3-5-13(6-4-12)21-14(16)9-11-7-8-22(18,19)10-11/h3-8,11H,2,9-10H2,1H3/t11-/m0/s1
InChIKeyIVEKJJWHLOKOFT-NSHDSACASA-N
XLogP1.72
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 ethyl 4-[2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetyl]oxybenzoate?
The IUPAC name of ethyl 4-[2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetyl]oxybenzoate (CID 9455793) is ethyl 4-[2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetyl]oxybenzoate.
What is the SMILES notation for ethyl 4-[2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetyl]oxybenzoate?
The canonical SMILES for ethyl 4-[2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetyl]oxybenzoate is CCOC(=O)c1ccc(OC(=O)C[C@@H]2C=CS(=O)(=O)C2)cc1.
What is the InChIKey of ethyl 4-[2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetyl]oxybenzoate?
The InChIKey is IVEKJJWHLOKOFT-NSHDSACASA-N. The full InChI is InChI=1S/C15H16O6S/c1-2-20-15(17)12-3-5-13(6-4-12)21-14(16)9-11-7-8-22(18,19)10-11/h3-8,11H,2,9-10H2,1H3/t11-/m0/s1.
What are the key properties of ethyl 4-[2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetyl]oxybenzoate?
ethyl 4-[2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetyl]oxybenzoate has a molecular weight of 324.35 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetyl]oxybenzoate is sourced from PubChem (CID 9455793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).