prop-2-enyl 4-[(3R)-3-methylsulfonyloxy-2-oxo-4-phenylbutyl]benzoate

C21H22O6S — CID 160620097

IUPACprop-2-enyl 4-[(3R)-3-methylsulfonyloxy-2-oxo-4-phenylbutyl]benzoate
SMILESC=CCOC(=O)c1ccc(CC(=O)[C@@H](Cc2ccccc2)OS(C)(=O)=O)cc1
InChIInChI=1S/C21H22O6S/c1-3-13-26-21(23)18-11-9-17(10-12-18)14-19(22)20(27-28(2,24)25)15-16-7-5-4-6-8-16/h3-12,20H,1,13-15H2,2H3/t20-/m1/s1
InChIKeyQBFOHWFGRXMNDO-HXUWFJFHSA-N
MW402.47 g/mol
LogP2.73
Rot. Bonds10

About prop-2-enyl 4-[(3R)-3-methylsulfonyloxy-2-oxo-4-phenylbutyl]benzoate

prop-2-enyl 4-[(3R)-3-methylsulfonyloxy-2-oxo-4-phenylbutyl]benzoate (PubChem CID 160620097) has the molecular formula C21H22O6S and a molecular weight of 402.47 g/mol. Its IUPAC name is prop-2-enyl 4-[(3R)-3-methylsulfonyloxy-2-oxo-4-phenylbutyl]benzoate.

Molecular Properties

Compound Nameprop-2-enyl 4-[(3R)-3-methylsulfonyloxy-2-oxo-4-phenylbutyl]benzoate
PubChem CID160620097
Molecular FormulaC21H22O6S
Molecular Weight402.47 g/mol
Exact Mass402.11
IUPAC Nameprop-2-enyl 4-[(3R)-3-methylsulfonyloxy-2-oxo-4-phenylbutyl]benzoate
SMILESC=CCOC(=O)c1ccc(CC(=O)[C@@H](Cc2ccccc2)OS(C)(=O)=O)cc1
InChIInChI=1S/C21H22O6S/c1-3-13-26-21(23)18-11-9-17(10-12-18)14-19(22)20(27-28(2,24)25)15-16-7-5-4-6-8-16/h3-12,20H,1,13-15H2,2H3/t20-/m1/s1
InChIKeyQBFOHWFGRXMNDO-HXUWFJFHSA-N
XLogP2.73
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-[(3R)-3-methylsulfonyloxy-2-oxo-4-phenylbutyl]benzoate?
The IUPAC name of prop-2-enyl 4-[(3R)-3-methylsulfonyloxy-2-oxo-4-phenylbutyl]benzoate (CID 160620097) is prop-2-enyl 4-[(3R)-3-methylsulfonyloxy-2-oxo-4-phenylbutyl]benzoate.
What is the SMILES notation for prop-2-enyl 4-[(3R)-3-methylsulfonyloxy-2-oxo-4-phenylbutyl]benzoate?
The canonical SMILES for prop-2-enyl 4-[(3R)-3-methylsulfonyloxy-2-oxo-4-phenylbutyl]benzoate is C=CCOC(=O)c1ccc(CC(=O)[C@@H](Cc2ccccc2)OS(C)(=O)=O)cc1.
What is the InChIKey of prop-2-enyl 4-[(3R)-3-methylsulfonyloxy-2-oxo-4-phenylbutyl]benzoate?
The InChIKey is QBFOHWFGRXMNDO-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H22O6S/c1-3-13-26-21(23)18-11-9-17(10-12-18)14-19(22)20(27-28(2,24)25)15-16-7-5-4-6-8-16/h3-12,20H,1,13-15H2,2H3/t20-/m1/s1.
What are the key properties of prop-2-enyl 4-[(3R)-3-methylsulfonyloxy-2-oxo-4-phenylbutyl]benzoate?
prop-2-enyl 4-[(3R)-3-methylsulfonyloxy-2-oxo-4-phenylbutyl]benzoate has a molecular weight of 402.47 g/mol, XLogP of 2.73, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-[(3R)-3-methylsulfonyloxy-2-oxo-4-phenylbutyl]benzoate is sourced from PubChem (CID 160620097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).