[(E)-4-(4-methylphenyl)sulfonylbut-3-en-2-yl] acetate

C13H16O4S — CID 12690916

IUPAC[(E)-4-(4-methylphenyl)sulfonylbut-3-en-2-yl] acetate
SMILESCC(=O)OC(C)/C=C/S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H16O4S/c1-10-4-6-13(7-5-10)18(15,16)9-8-11(2)17-12(3)14/h4-9,11H,1-3H3/b9-8+
InChIKeyXVLUCGYGUIOYNL-CMDGGOBGSA-N
MW268.33 g/mol
LogP2.23
Rot. Bonds4

About [(E)-4-(4-methylphenyl)sulfonylbut-3-en-2-yl] acetate

[(E)-4-(4-methylphenyl)sulfonylbut-3-en-2-yl] acetate (PubChem CID 12690916) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is [(E)-4-(4-methylphenyl)sulfonylbut-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(E)-4-(4-methylphenyl)sulfonylbut-3-en-2-yl] acetate
PubChem CID12690916
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name[(E)-4-(4-methylphenyl)sulfonylbut-3-en-2-yl] acetate
SMILESCC(=O)OC(C)/C=C/S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H16O4S/c1-10-4-6-13(7-5-10)18(15,16)9-8-11(2)17-12(3)14/h4-9,11H,1-3H3/b9-8+
InChIKeyXVLUCGYGUIOYNL-CMDGGOBGSA-N
XLogP2.23
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(E)-4-(4-methylphenyl)sulfonylbut-3-en-2-yl] acetate?
The IUPAC name of [(E)-4-(4-methylphenyl)sulfonylbut-3-en-2-yl] acetate (CID 12690916) is [(E)-4-(4-methylphenyl)sulfonylbut-3-en-2-yl] acetate.
What is the SMILES notation for [(E)-4-(4-methylphenyl)sulfonylbut-3-en-2-yl] acetate?
The canonical SMILES for [(E)-4-(4-methylphenyl)sulfonylbut-3-en-2-yl] acetate is CC(=O)OC(C)/C=C/S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(E)-4-(4-methylphenyl)sulfonylbut-3-en-2-yl] acetate?
The InChIKey is XVLUCGYGUIOYNL-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H16O4S/c1-10-4-6-13(7-5-10)18(15,16)9-8-11(2)17-12(3)14/h4-9,11H,1-3H3/b9-8+.
What are the key properties of [(E)-4-(4-methylphenyl)sulfonylbut-3-en-2-yl] acetate?
[(E)-4-(4-methylphenyl)sulfonylbut-3-en-2-yl] acetate has a molecular weight of 268.33 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-(4-methylphenyl)sulfonylbut-3-en-2-yl] acetate is sourced from PubChem (CID 12690916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).