[(3R)-1,1-dioxothiolan-3-yl] 2-(3-methoxyphenoxy)acetate

C13H16O6S — CID 2331696

IUPAC[(3R)-1,1-dioxothiolan-3-yl] 2-(3-methoxyphenoxy)acetate
SMILESCOc1cccc(OCC(=O)O[C@@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C13H16O6S/c1-17-10-3-2-4-11(7-10)18-8-13(14)19-12-5-6-20(15,16)9-12/h2-4,7,12H,5-6,8-9H2,1H3/t12-/m1/s1
InChIKeyPLEWHCYXJJUKEP-GFCCVEGCSA-N
MW300.33 g/mol
LogP0.80
Rot. Bonds5

About [(3R)-1,1-dioxothiolan-3-yl] 2-(3-methoxyphenoxy)acetate

[(3R)-1,1-dioxothiolan-3-yl] 2-(3-methoxyphenoxy)acetate (PubChem CID 2331696) has the molecular formula C13H16O6S and a molecular weight of 300.33 g/mol. Its IUPAC name is [(3R)-1,1-dioxothiolan-3-yl] 2-(3-methoxyphenoxy)acetate.

Molecular Properties

Compound Name[(3R)-1,1-dioxothiolan-3-yl] 2-(3-methoxyphenoxy)acetate
PubChem CID2331696
Molecular FormulaC13H16O6S
Molecular Weight300.33 g/mol
Exact Mass300.07
IUPAC Name[(3R)-1,1-dioxothiolan-3-yl] 2-(3-methoxyphenoxy)acetate
SMILESCOc1cccc(OCC(=O)O[C@@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C13H16O6S/c1-17-10-3-2-4-11(7-10)18-8-13(14)19-12-5-6-20(15,16)9-12/h2-4,7,12H,5-6,8-9H2,1H3/t12-/m1/s1
InChIKeyPLEWHCYXJJUKEP-GFCCVEGCSA-N
XLogP0.80
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S)-1,1-dioxothiolan-3-yl] 2-(4-bromophenoxy)acetate
CID 2330703
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methoxyphenoxy)acetamide
CID 7090744
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(3-methoxyphenoxy)-N-methylacetamide
CID 7090839
1-(1,1-dioxothiolan-3-yl)-2-(3-methoxyphenoxy)ethanamine
CID 117237344
2-(4-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 26878990
methyl 2-[3-(2-methoxy-2-oxoethoxy)phenoxy]acetate
CID 6420588
2-(4-bromophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 40850160
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(3-methoxyphenoxy)ethyl]urea
CID 112971534
[(3R)-1,1-dioxothiolan-3-yl] 2-(2-chloro-4-nitrophenoxy)acetate
CID 8956816
N-(1,1-dioxothiolan-3-yl)-2-(3-hexoxyphenoxy)acetamide
CID 4733336
1-(4-chlorophenyl)-2-(3-methoxyphenoxy)ethanone
CID 43412672
O-(3-methoxyphenyl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate
CID 102566969

Frequently Asked Questions

What is the IUPAC name of [(3R)-1,1-dioxothiolan-3-yl] 2-(3-methoxyphenoxy)acetate?
The IUPAC name of [(3R)-1,1-dioxothiolan-3-yl] 2-(3-methoxyphenoxy)acetate (CID 2331696) is [(3R)-1,1-dioxothiolan-3-yl] 2-(3-methoxyphenoxy)acetate.
What is the SMILES notation for [(3R)-1,1-dioxothiolan-3-yl] 2-(3-methoxyphenoxy)acetate?
The canonical SMILES for [(3R)-1,1-dioxothiolan-3-yl] 2-(3-methoxyphenoxy)acetate is COc1cccc(OCC(=O)O[C@@H]2CCS(=O)(=O)C2)c1.
What is the InChIKey of [(3R)-1,1-dioxothiolan-3-yl] 2-(3-methoxyphenoxy)acetate?
The InChIKey is PLEWHCYXJJUKEP-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H16O6S/c1-17-10-3-2-4-11(7-10)18-8-13(14)19-12-5-6-20(15,16)9-12/h2-4,7,12H,5-6,8-9H2,1H3/t12-/m1/s1.
What are the key properties of [(3R)-1,1-dioxothiolan-3-yl] 2-(3-methoxyphenoxy)acetate?
[(3R)-1,1-dioxothiolan-3-yl] 2-(3-methoxyphenoxy)acetate has a molecular weight of 300.33 g/mol, XLogP of 0.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1,1-dioxothiolan-3-yl] 2-(3-methoxyphenoxy)acetate is sourced from PubChem (CID 2331696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).