2-[(3R)-1,1-dioxothiolan-3-yl]oxyethyl benzoate

C13H16O5S — CID 99976273

IUPAC2-[(3R)-1,1-dioxothiolan-3-yl]oxyethyl benzoate
SMILESO=C(OCCO[C@@H]1CCS(=O)(=O)C1)c1ccccc1
InChIInChI=1S/C13H16O5S/c14-13(11-4-2-1-3-5-11)18-8-7-17-12-6-9-19(15,16)10-12/h1-5,12H,6-10H2/t12-/m1/s1
InChIKeyKDMMHABKFFQKHA-GFCCVEGCSA-N
MW284.33 g/mol
LogP1.05
Rot. Bonds5

About 2-[(3R)-1,1-dioxothiolan-3-yl]oxyethyl benzoate

2-[(3R)-1,1-dioxothiolan-3-yl]oxyethyl benzoate (PubChem CID 99976273) has the molecular formula C13H16O5S and a molecular weight of 284.33 g/mol. Its IUPAC name is 2-[(3R)-1,1-dioxothiolan-3-yl]oxyethyl benzoate.

Molecular Properties

Compound Name2-[(3R)-1,1-dioxothiolan-3-yl]oxyethyl benzoate
PubChem CID99976273
Molecular FormulaC13H16O5S
Molecular Weight284.33 g/mol
Exact Mass284.07
IUPAC Name2-[(3R)-1,1-dioxothiolan-3-yl]oxyethyl benzoate
SMILESO=C(OCCO[C@@H]1CCS(=O)(=O)C1)c1ccccc1
InChIInChI=1S/C13H16O5S/c14-13(11-4-2-1-3-5-11)18-8-7-17-12-6-9-19(15,16)10-12/h1-5,12H,6-10H2/t12-/m1/s1
InChIKeyKDMMHABKFFQKHA-GFCCVEGCSA-N
XLogP1.05
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 6-benzylsulfonylcyclohexene-1-carboxylate
CID 22026135
2-(2-Methyl-propane-2-sulfonyl)-benzoic acid methyl ester
CID 804109
Propanedioic acid, (4-(benzoyloxy)-1,3-dithiolan-2-ylidene)-, bis(1-methylethyl) ester
CID 3046397
1,3-Oxathiolane-2-methanol, 2-benzoate
CID 11064076
2-(Butylsulfinyl)-1-(methoxymethyl)ethyl benzoate
CID 2896208
2-(Butylsulfinyl)-1-[(butylsulfinyl)methyl]ethyl benzoate
CID 2895288
2-(Butylsulfinyl)-1-[(butylsulfinyl)methyl]ethyl 4-methylbenzoate
CID 2895604
(7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl) benzoate
CID 3512427
Dithiolan-4-yl benzoate
CID 9942675
ethyl 3-(1,1,4,4-tetraoxo-6,7-dihydro-5H-1,4-dithiepin-2-yl)benzoate
CID 134142691
Ethyl 4-(methylsulfonyl)benzoate
CID 235760
Sulfonium, (2-(benzoyloxy)ethyl)methyl((tetrahydro-2-furanyl)methyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062272

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1,1-dioxothiolan-3-yl]oxyethyl benzoate?
The IUPAC name of 2-[(3R)-1,1-dioxothiolan-3-yl]oxyethyl benzoate (CID 99976273) is 2-[(3R)-1,1-dioxothiolan-3-yl]oxyethyl benzoate.
What is the SMILES notation for 2-[(3R)-1,1-dioxothiolan-3-yl]oxyethyl benzoate?
The canonical SMILES for 2-[(3R)-1,1-dioxothiolan-3-yl]oxyethyl benzoate is O=C(OCCO[C@@H]1CCS(=O)(=O)C1)c1ccccc1.
What is the InChIKey of 2-[(3R)-1,1-dioxothiolan-3-yl]oxyethyl benzoate?
The InChIKey is KDMMHABKFFQKHA-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H16O5S/c14-13(11-4-2-1-3-5-11)18-8-7-17-12-6-9-19(15,16)10-12/h1-5,12H,6-10H2/t12-/m1/s1.
What are the key properties of 2-[(3R)-1,1-dioxothiolan-3-yl]oxyethyl benzoate?
2-[(3R)-1,1-dioxothiolan-3-yl]oxyethyl benzoate has a molecular weight of 284.33 g/mol, XLogP of 1.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1,1-dioxothiolan-3-yl]oxyethyl benzoate is sourced from PubChem (CID 99976273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).