[(E,1S)-1-(benzenesulfonyl)-3-phenylprop-2-enyl] acetate

C17H16O4S — CID 102182706

IUPAC[(E,1S)-1-(benzenesulfonyl)-3-phenylprop-2-enyl] acetate
SMILESCC(=O)O[C@H](/C=C/c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H16O4S/c1-14(18)21-17(13-12-15-8-4-2-5-9-15)22(19,20)16-10-6-3-7-11-16/h2-13,17H,1H3/b13-12+/t17-/m0/s1
InChIKeyADWJLTMCESKDOH-UJGDBWEASA-N
MW316.38 g/mol
LogP3.06
Rot. Bonds5

About [(E,1S)-1-(benzenesulfonyl)-3-phenylprop-2-enyl] acetate

[(E,1S)-1-(benzenesulfonyl)-3-phenylprop-2-enyl] acetate (PubChem CID 102182706) has the molecular formula C17H16O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is [(E,1S)-1-(benzenesulfonyl)-3-phenylprop-2-enyl] acetate.

Molecular Properties

Compound Name[(E,1S)-1-(benzenesulfonyl)-3-phenylprop-2-enyl] acetate
PubChem CID102182706
Molecular FormulaC17H16O4S
Molecular Weight316.38 g/mol
Exact Mass316.08
IUPAC Name[(E,1S)-1-(benzenesulfonyl)-3-phenylprop-2-enyl] acetate
SMILESCC(=O)O[C@H](/C=C/c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H16O4S/c1-14(18)21-17(13-12-15-8-4-2-5-9-15)22(19,20)16-10-6-3-7-11-16/h2-13,17H,1H3/b13-12+/t17-/m0/s1
InChIKeyADWJLTMCESKDOH-UJGDBWEASA-N
XLogP3.06
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(E,1S)-1-(benzenesulfonyl)-3-(2-nitrophenyl)prop-2-enyl] acetate
CID 102182707
[(E,3R)-4,4-bis(benzenesulfonyl)-1-phenylpent-1-en-3-yl] acetate
CID 11488593
[(E,2S)-1,1,1-trichloro-4-phenylbut-3-en-2-yl] acetate
CID 11808513
[(E,3R)-5-oxo-1-phenylpent-1-en-3-yl] acetate
CID 54768294
N-[2-(benzenesulfonyl)-4-phenylbut-3-enylidene]hydroxylamine
CID 3723583
[(E,1R)-1-(2-methylphenyl)-3-phenylprop-2-enyl] acetate
CID 118487629
[(E,1S)-1-[[(E,1S)-1-acetyloxy-3-phenylprop-2-enyl]-methoxyphosphoryl]-3-phenylprop-2-enyl] acetate
CID 15447341
[2,2,2-trichloro-1-[(E)-4-phenylbut-3-en-2-yl]oxyethyl] acetate
CID 101000329
[(1E,3R)-1-phenylhexa-1,5-dien-3-yl] (2S)-2-acetyloxy-2-phenylacetate
CID 10315870
[(E,3S)-3-(benzenesulfonyl)-6-methoxyhex-1-enyl]benzene
CID 155934559
ethyl (E,3S,4R)-3-acetyloxy-4-methyl-6-phenylhex-5-enoate
CID 11392142
[(3E,5E)-1-hydroxy-6-phenylhexa-3,5-dien-2-yl] acetate
CID 135015279

Frequently Asked Questions

What is the IUPAC name of [(E,1S)-1-(benzenesulfonyl)-3-phenylprop-2-enyl] acetate?
The IUPAC name of [(E,1S)-1-(benzenesulfonyl)-3-phenylprop-2-enyl] acetate (CID 102182706) is [(E,1S)-1-(benzenesulfonyl)-3-phenylprop-2-enyl] acetate.
What is the SMILES notation for [(E,1S)-1-(benzenesulfonyl)-3-phenylprop-2-enyl] acetate?
The canonical SMILES for [(E,1S)-1-(benzenesulfonyl)-3-phenylprop-2-enyl] acetate is CC(=O)O[C@H](/C=C/c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(E,1S)-1-(benzenesulfonyl)-3-phenylprop-2-enyl] acetate?
The InChIKey is ADWJLTMCESKDOH-UJGDBWEASA-N. The full InChI is InChI=1S/C17H16O4S/c1-14(18)21-17(13-12-15-8-4-2-5-9-15)22(19,20)16-10-6-3-7-11-16/h2-13,17H,1H3/b13-12+/t17-/m0/s1.
What are the key properties of [(E,1S)-1-(benzenesulfonyl)-3-phenylprop-2-enyl] acetate?
[(E,1S)-1-(benzenesulfonyl)-3-phenylprop-2-enyl] acetate has a molecular weight of 316.38 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1S)-1-(benzenesulfonyl)-3-phenylprop-2-enyl] acetate is sourced from PubChem (CID 102182706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).