phenyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate

C12H14O4S — CID 7092052

IUPACphenyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
SMILESO=C(C[C@H]1CCS(=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/t10-/m1/s1
InChIKeyLKFMVYYJJDNYFY-SNVBAGLBSA-N
MW254.31 g/mol
LogP1.42
Rot. Bonds3

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

phenyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate (PubChem CID 7092052) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is phenyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate.

Molecular Properties

Compound Namephenyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
PubChem CID7092052
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Namephenyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
SMILESO=C(C[C@H]1CCS(=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/t10-/m1/s1
InChIKeyLKFMVYYJJDNYFY-SNVBAGLBSA-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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Related Compounds

2-Fluorophenyl {4-[2-(2-fluorophenoxy)-2-oxoethyl]-1,1-dioxidotetrahydro-3-thienyl}acetate
CID 15945615
Phenyl 3-(methylsulfanyl)propanoate
CID 89503765
Phenoxysulfolane
CID 129782947
(3,4,5-Trifluorophenyl) 2-(3,3,3-trifluoropropylsulfonyl)acetate
CID 87529767
[4-[Bis(trifluoromethylsulfonyl)methyl]phenyl] 2-methylbutanoate
CID 89707049
[4-(Propan-2-ylsulfonylmethyl)phenyl] 2-fluoroprop-2-enoate
CID 171762774
(4-Methylphenyl) 2-ethylsulfonylacetate
CID 86219817
Phenyl 3-ethylsulfanyl-2-methylpropanoate
CID 134856181
CID 178269959
CID 178269959
(2-fluorophenyl) 2-[(3R,4R)-4-[2-(2-fluorophenoxy)-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetate
CID 1218132
(2-fluorophenyl) 2-[(3S,4S)-4-[2-(2-fluorophenoxy)-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetate
CID 6552582
(2-fluorophenyl) 2-[(3S,4R)-4-[2-(2-fluorophenoxy)-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetate
CID 6974733

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate?
The IUPAC name of phenyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate (CID 7092052) is phenyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate.
What is the SMILES notation for phenyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate?
The canonical SMILES for phenyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate is O=C(C[C@H]1CCS(=O)(=O)C1)Oc1ccccc1.
What is the InChIKey of phenyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate?
The InChIKey is LKFMVYYJJDNYFY-SNVBAGLBSA-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/t10-/m1/s1.
What are the key properties of phenyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate?
phenyl 2-[(3S)-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-[(3S)-1,1-dioxothiolan-3-yl]acetate is sourced from PubChem (CID 7092052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).