[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl] 3-phenylpropanoate

C13H15ClO4S — CID 51417803

IUPAC[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl] 3-phenylpropanoate
SMILESO=C(CCc1ccccc1)O[C@@H]1CS(=O)(=O)C[C@@H]1Cl
InChIInChI=1S/C13H15ClO4S/c14-11-8-19(16,17)9-12(11)18-13(15)7-6-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2/t11-,12+/m0/s1
InChIKeyXCCQIGXXZKUQPW-NWDGAFQWSA-N
MW302.78 g/mol
LogP1.57
Rot. Bonds4

About [(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl] 3-phenylpropanoate

[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl] 3-phenylpropanoate (PubChem CID 51417803) has the molecular formula C13H15ClO4S and a molecular weight of 302.78 g/mol. Its IUPAC name is [(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl] 3-phenylpropanoate.

Molecular Properties

Compound Name[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl] 3-phenylpropanoate
PubChem CID51417803
Molecular FormulaC13H15ClO4S
Molecular Weight302.78 g/mol
Exact Mass302.04
IUPAC Name[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl] 3-phenylpropanoate
SMILESO=C(CCc1ccccc1)O[C@@H]1CS(=O)(=O)C[C@@H]1Cl
InChIInChI=1S/C13H15ClO4S/c14-11-8-19(16,17)9-12(11)18-13(15)7-6-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2/t11-,12+/m0/s1
InChIKeyXCCQIGXXZKUQPW-NWDGAFQWSA-N
XLogP1.57
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl] 3-phenylpropanoate
CID 51417806
[4-(3-phenylpropanoyloxy)cyclohexyl] 3-phenylpropanoate
CID 134843861
1-(1,1-dioxothiolan-3-yl)-4-phenylbutan-2-one
CID 105080030
(4-hydroxycyclohexyl) 3-phenylpropanoate
CID 132584936
3-phenylpropanoyl 3-phenylpropanoate
CID 13024780
[(3S,4S)-3-hydroxy-2-oxopiperidin-4-yl] 3-phenylpropanoate
CID 94203015
[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl] acetate
CID 6994876
dichloromethyl 3-phenylpropanoate
CID 174396202
oxan-2-yl 3-phenylpropanoate
CID 10609743
2-chloroethyl 3-phenylpropanoate
CID 13096483
[2,5-dimethyl-1-(3-methylbut-2-enyl)piperidin-4-yl] 3-phenylpropanoate
CID 24843006
carbamoyl 3-phenylpropanoate
CID 56614916

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl] 3-phenylpropanoate?
The IUPAC name of [(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl] 3-phenylpropanoate (CID 51417803) is [(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl] 3-phenylpropanoate.
What is the SMILES notation for [(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl] 3-phenylpropanoate?
The canonical SMILES for [(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl] 3-phenylpropanoate is O=C(CCc1ccccc1)O[C@@H]1CS(=O)(=O)C[C@@H]1Cl.
What is the InChIKey of [(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl] 3-phenylpropanoate?
The InChIKey is XCCQIGXXZKUQPW-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H15ClO4S/c14-11-8-19(16,17)9-12(11)18-13(15)7-6-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2/t11-,12+/m0/s1.
What are the key properties of [(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl] 3-phenylpropanoate?
[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl] 3-phenylpropanoate has a molecular weight of 302.78 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl] 3-phenylpropanoate is sourced from PubChem (CID 51417803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).