methyl 2-(benzenesulfinyl)-2-(3-oxocyclopentyl)acetate

C14H16O4S — CID 14225601

IUPACmethyl 2-(benzenesulfinyl)-2-(3-oxocyclopentyl)acetate
SMILESCOC(=O)C(C1CCC(=O)C1)S(=O)c1ccccc1
InChIInChI=1S/C14H16O4S/c1-18-14(16)13(10-7-8-11(15)9-10)19(17)12-5-3-2-4-6-12/h2-6,10,13H,7-9H2,1H3
InChIKeyYQYHOVJNORKAQY-UHFFFAOYSA-N
MW280.34 g/mol
LogP1.71
Rot. Bonds4

About methyl 2-(benzenesulfinyl)-2-(3-oxocyclopentyl)acetate

methyl 2-(benzenesulfinyl)-2-(3-oxocyclopentyl)acetate (PubChem CID 14225601) has the molecular formula C14H16O4S and a molecular weight of 280.34 g/mol. Its IUPAC name is methyl 2-(benzenesulfinyl)-2-(3-oxocyclopentyl)acetate.

Molecular Properties

Compound Namemethyl 2-(benzenesulfinyl)-2-(3-oxocyclopentyl)acetate
PubChem CID14225601
Molecular FormulaC14H16O4S
Molecular Weight280.34 g/mol
Exact Mass280.08
IUPAC Namemethyl 2-(benzenesulfinyl)-2-(3-oxocyclopentyl)acetate
SMILESCOC(=O)C(C1CCC(=O)C1)S(=O)c1ccccc1
InChIInChI=1S/C14H16O4S/c1-18-14(16)13(10-7-8-11(15)9-10)19(17)12-5-3-2-4-6-12/h2-6,10,13H,7-9H2,1H3
InChIKeyYQYHOVJNORKAQY-UHFFFAOYSA-N
XLogP1.71
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzenesulfinyl)-2-(3-oxocyclopentyl)acetate?
The IUPAC name of methyl 2-(benzenesulfinyl)-2-(3-oxocyclopentyl)acetate (CID 14225601) is methyl 2-(benzenesulfinyl)-2-(3-oxocyclopentyl)acetate.
What is the SMILES notation for methyl 2-(benzenesulfinyl)-2-(3-oxocyclopentyl)acetate?
The canonical SMILES for methyl 2-(benzenesulfinyl)-2-(3-oxocyclopentyl)acetate is COC(=O)C(C1CCC(=O)C1)S(=O)c1ccccc1.
What is the InChIKey of methyl 2-(benzenesulfinyl)-2-(3-oxocyclopentyl)acetate?
The InChIKey is YQYHOVJNORKAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4S/c1-18-14(16)13(10-7-8-11(15)9-10)19(17)12-5-3-2-4-6-12/h2-6,10,13H,7-9H2,1H3.
What are the key properties of methyl 2-(benzenesulfinyl)-2-(3-oxocyclopentyl)acetate?
methyl 2-(benzenesulfinyl)-2-(3-oxocyclopentyl)acetate has a molecular weight of 280.34 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzenesulfinyl)-2-(3-oxocyclopentyl)acetate is sourced from PubChem (CID 14225601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).