[4-[(E)-2-(benzenesulfonyl)ethenyl]phenyl] acetate

C16H14O4S — CID 101207507

IUPAC[4-[(E)-2-(benzenesulfonyl)ethenyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C/S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C16H14O4S/c1-13(17)20-15-9-7-14(8-10-15)11-12-21(18,19)16-5-3-2-4-6-16/h2-12H,1H3/b12-11+
InChIKeyUFZUWPDSPDAULR-VAWYXSNFSA-N
MW302.35 g/mol
LogP3.06
Rot. Bonds4

About [4-[(E)-2-(benzenesulfonyl)ethenyl]phenyl] acetate

[4-[(E)-2-(benzenesulfonyl)ethenyl]phenyl] acetate (PubChem CID 101207507) has the molecular formula C16H14O4S and a molecular weight of 302.35 g/mol. Its IUPAC name is [4-[(E)-2-(benzenesulfonyl)ethenyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(E)-2-(benzenesulfonyl)ethenyl]phenyl] acetate
PubChem CID101207507
Molecular FormulaC16H14O4S
Molecular Weight302.35 g/mol
Exact Mass302.06
IUPAC Name[4-[(E)-2-(benzenesulfonyl)ethenyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C/S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C16H14O4S/c1-13(17)20-15-9-7-14(8-10-15)11-12-21(18,19)16-5-3-2-4-6-16/h2-12H,1H3/b12-11+
InChIKeyUFZUWPDSPDAULR-VAWYXSNFSA-N
XLogP3.06
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(E)-2-(benzenesulfonyl)ethenyl]benzene
CID 736143
1-[2-(benzenesulfonyl)ethenyl]-4-fluorobenzene
CID 78131907
1-[(Z)-2-(benzenesulfonyl)ethenyl]-4-fluorobenzene
CID 71609102
lithium;hydride;phenyl acetate
CID 173276859
methyl 4-[(E)-2-phenylethenyl]sulfonylbenzoate
CID 21252055
tetrakis([4-[5-(4-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate);bis(palladium)
CID 173130070
phenyl acetate;hydroiodide
CID 172788123
1-[2-(benzenesulfonyl)ethenyl]-3-methylbenzene
CID 175536541
[4-[(E)-2-[3-[(E)-2-(4-acetyloxyphenyl)ethenyl]quinoxalin-2-yl]ethenyl]phenyl] acetate
CID 22765476
1-[(E)-2-(4-methoxyphenyl)ethenyl]sulfonyl-4-methylbenzene
CID 13140763
[4-[(E)-2-(3-acetyloxy-5-methylphenyl)ethenyl]phenyl] acetate
CID 59301729
[4-[(E)-2-(3-acetyloxy-5-methoxyphenyl)ethenyl]phenyl] acetate
CID 155042421

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-(benzenesulfonyl)ethenyl]phenyl] acetate?
The IUPAC name of [4-[(E)-2-(benzenesulfonyl)ethenyl]phenyl] acetate (CID 101207507) is [4-[(E)-2-(benzenesulfonyl)ethenyl]phenyl] acetate.
What is the SMILES notation for [4-[(E)-2-(benzenesulfonyl)ethenyl]phenyl] acetate?
The canonical SMILES for [4-[(E)-2-(benzenesulfonyl)ethenyl]phenyl] acetate is CC(=O)Oc1ccc(/C=C/S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [4-[(E)-2-(benzenesulfonyl)ethenyl]phenyl] acetate?
The InChIKey is UFZUWPDSPDAULR-VAWYXSNFSA-N. The full InChI is InChI=1S/C16H14O4S/c1-13(17)20-15-9-7-14(8-10-15)11-12-21(18,19)16-5-3-2-4-6-16/h2-12H,1H3/b12-11+.
What are the key properties of [4-[(E)-2-(benzenesulfonyl)ethenyl]phenyl] acetate?
[4-[(E)-2-(benzenesulfonyl)ethenyl]phenyl] acetate has a molecular weight of 302.35 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-(benzenesulfonyl)ethenyl]phenyl] acetate is sourced from PubChem (CID 101207507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).