[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl] acetate

C12H14O4S — CID 12690914

IUPAC[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl] acetate
SMILESCC(=O)OC/C=C/S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H14O4S/c1-10-4-6-12(7-5-10)17(14,15)9-3-8-16-11(2)13/h3-7,9H,8H2,1-2H3/b9-3+
InChIKeyBVFQHENYTNVACR-YCRREMRBSA-N
MW254.31 g/mol
LogP1.85
Rot. Bonds4

About [(E)-3-(4-methylphenyl)sulfonylprop-2-enyl] acetate

[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl] acetate (PubChem CID 12690914) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is [(E)-3-(4-methylphenyl)sulfonylprop-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl] acetate
PubChem CID12690914
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Name[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl] acetate
SMILESCC(=O)OC/C=C/S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H14O4S/c1-10-4-6-12(7-5-10)17(14,15)9-3-8-16-11(2)13/h3-7,9H,8H2,1-2H3/b9-3+
InChIKeyBVFQHENYTNVACR-YCRREMRBSA-N
XLogP1.85
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl (phenylsulphonyl)acetate
CID 82078
(4-Tolylsulphonyl)acetic acid
CID 77538
Methyl (4-methylbenzene-1-sulfonyl)acetate
CID 39660
3-(4-Methylbenzenesulfonyl)propanoic acid
CID 780814
3-(4-Methylphenyl)sulfonyloxolan-2-one
CID 2947420
Ethyl 2-(4-phenylphenyl)sulfonylacetate
CID 13628775
2-(Benzenesulfonyl)ethyl prop-2-enoate
CID 44377390
Methyl 3-[(4-methylphenyl)sulfonyl]acrylate
CID 832397
(2E)-3-[(4-methylphenyl)sulfonyl]prop-2-enoic acid
CID 6226713
2-(Benzenesulfonyl)ethyl acetate
CID 44377376
Propanoic acid, 3-((4-methylphenyl)sulfonyl)-2-oxo-, ethyl ester
CID 3042011
(2E)-3-(4-(Methylsulfonyl)phenyl)propenoic acid
CID 5702855

Frequently Asked Questions

What is the IUPAC name of [(E)-3-(4-methylphenyl)sulfonylprop-2-enyl] acetate?
The IUPAC name of [(E)-3-(4-methylphenyl)sulfonylprop-2-enyl] acetate (CID 12690914) is [(E)-3-(4-methylphenyl)sulfonylprop-2-enyl] acetate.
What is the SMILES notation for [(E)-3-(4-methylphenyl)sulfonylprop-2-enyl] acetate?
The canonical SMILES for [(E)-3-(4-methylphenyl)sulfonylprop-2-enyl] acetate is CC(=O)OC/C=C/S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(E)-3-(4-methylphenyl)sulfonylprop-2-enyl] acetate?
The InChIKey is BVFQHENYTNVACR-YCRREMRBSA-N. The full InChI is InChI=1S/C12H14O4S/c1-10-4-6-12(7-5-10)17(14,15)9-3-8-16-11(2)13/h3-7,9H,8H2,1-2H3/b9-3+.
What are the key properties of [(E)-3-(4-methylphenyl)sulfonylprop-2-enyl] acetate?
[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl] acetate has a molecular weight of 254.31 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(4-methylphenyl)sulfonylprop-2-enyl] acetate is sourced from PubChem (CID 12690914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).