[(2R)-1-(4-methylphenyl)sulfonyloxybut-3-en-2-yl] acetate

C13H16O5S — CID 10945989

IUPAC[(2R)-1-(4-methylphenyl)sulfonyloxybut-3-en-2-yl] acetate
SMILESC=C[C@H](COS(=O)(=O)c1ccc(C)cc1)OC(C)=O
InChIInChI=1S/C13H16O5S/c1-4-12(18-11(3)14)9-17-19(15,16)13-7-5-10(2)6-8-13/h4-8,12H,1,9H2,2-3H3/t12-/m1/s1
InChIKeyQWJRBEUVYRYIEN-GFCCVEGCSA-N
MW284.33 g/mol
LogP1.82
Rot. Bonds6

About [(2R)-1-(4-methylphenyl)sulfonyloxybut-3-en-2-yl] acetate

[(2R)-1-(4-methylphenyl)sulfonyloxybut-3-en-2-yl] acetate (PubChem CID 10945989) has the molecular formula C13H16O5S and a molecular weight of 284.33 g/mol. Its IUPAC name is [(2R)-1-(4-methylphenyl)sulfonyloxybut-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(2R)-1-(4-methylphenyl)sulfonyloxybut-3-en-2-yl] acetate
PubChem CID10945989
Molecular FormulaC13H16O5S
Molecular Weight284.33 g/mol
Exact Mass284.07
IUPAC Name[(2R)-1-(4-methylphenyl)sulfonyloxybut-3-en-2-yl] acetate
SMILESC=C[C@H](COS(=O)(=O)c1ccc(C)cc1)OC(C)=O
InChIInChI=1S/C13H16O5S/c1-4-12(18-11(3)14)9-17-19(15,16)13-7-5-10(2)6-8-13/h4-8,12H,1,9H2,2-3H3/t12-/m1/s1
InChIKeyQWJRBEUVYRYIEN-GFCCVEGCSA-N
XLogP1.82
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [(2R)-1-(4-methylphenyl)sulfonyloxybut-3-en-2-yl] acetate?
The IUPAC name of [(2R)-1-(4-methylphenyl)sulfonyloxybut-3-en-2-yl] acetate (CID 10945989) is [(2R)-1-(4-methylphenyl)sulfonyloxybut-3-en-2-yl] acetate.
What is the SMILES notation for [(2R)-1-(4-methylphenyl)sulfonyloxybut-3-en-2-yl] acetate?
The canonical SMILES for [(2R)-1-(4-methylphenyl)sulfonyloxybut-3-en-2-yl] acetate is C=C[C@H](COS(=O)(=O)c1ccc(C)cc1)OC(C)=O.
What is the InChIKey of [(2R)-1-(4-methylphenyl)sulfonyloxybut-3-en-2-yl] acetate?
The InChIKey is QWJRBEUVYRYIEN-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H16O5S/c1-4-12(18-11(3)14)9-17-19(15,16)13-7-5-10(2)6-8-13/h4-8,12H,1,9H2,2-3H3/t12-/m1/s1.
What are the key properties of [(2R)-1-(4-methylphenyl)sulfonyloxybut-3-en-2-yl] acetate?
[(2R)-1-(4-methylphenyl)sulfonyloxybut-3-en-2-yl] acetate has a molecular weight of 284.33 g/mol, XLogP of 1.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-methylphenyl)sulfonyloxybut-3-en-2-yl] acetate is sourced from PubChem (CID 10945989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).