prop-2-ynyl 3-cyclopentylsulfonylpropanoate

C11H16O4S — CID 60562931

IUPACprop-2-ynyl 3-cyclopentylsulfonylpropanoate
SMILESC#CCOC(=O)CCS(=O)(=O)C1CCCC1
InChIInChI=1S/C11H16O4S/c1-2-8-15-11(12)7-9-16(13,14)10-5-3-4-6-10/h1,10H,3-9H2
InChIKeyPJAVBNUWNWNYAR-UHFFFAOYSA-N
MW244.31 g/mol
LogP0.91
Rot. Bonds5

About prop-2-ynyl 3-cyclopentylsulfonylpropanoate

prop-2-ynyl 3-cyclopentylsulfonylpropanoate (PubChem CID 60562931) has the molecular formula C11H16O4S and a molecular weight of 244.31 g/mol. Its IUPAC name is prop-2-ynyl 3-cyclopentylsulfonylpropanoate.

Molecular Properties

Compound Nameprop-2-ynyl 3-cyclopentylsulfonylpropanoate
PubChem CID60562931
Molecular FormulaC11H16O4S
Molecular Weight244.31 g/mol
Exact Mass244.08
IUPAC Nameprop-2-ynyl 3-cyclopentylsulfonylpropanoate
SMILESC#CCOC(=O)CCS(=O)(=O)C1CCCC1
InChIInChI=1S/C11H16O4S/c1-2-8-15-11(12)7-9-16(13,14)10-5-3-4-6-10/h1,10H,3-9H2
InChIKeyPJAVBNUWNWNYAR-UHFFFAOYSA-N
XLogP0.91
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 3-cyclopentylsulfonylpropanoate?
The IUPAC name of prop-2-ynyl 3-cyclopentylsulfonylpropanoate (CID 60562931) is prop-2-ynyl 3-cyclopentylsulfonylpropanoate.
What is the SMILES notation for prop-2-ynyl 3-cyclopentylsulfonylpropanoate?
The canonical SMILES for prop-2-ynyl 3-cyclopentylsulfonylpropanoate is C#CCOC(=O)CCS(=O)(=O)C1CCCC1.
What is the InChIKey of prop-2-ynyl 3-cyclopentylsulfonylpropanoate?
The InChIKey is PJAVBNUWNWNYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4S/c1-2-8-15-11(12)7-9-16(13,14)10-5-3-4-6-10/h1,10H,3-9H2.
What are the key properties of prop-2-ynyl 3-cyclopentylsulfonylpropanoate?
prop-2-ynyl 3-cyclopentylsulfonylpropanoate has a molecular weight of 244.31 g/mol, XLogP of 0.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 3-cyclopentylsulfonylpropanoate is sourced from PubChem (CID 60562931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).