1-(benzenesulfonyl)pent-4-en-2-yl acetate

C13H16O4S — CID 134859712

IUPAC1-(benzenesulfonyl)pent-4-en-2-yl acetate
SMILESC=CCC(CS(=O)(=O)c1ccccc1)OC(C)=O
InChIInChI=1S/C13H16O4S/c1-3-7-12(17-11(2)14)10-18(15,16)13-8-5-4-6-9-13/h3-6,8-9,12H,1,7,10H2,2H3
InChIKeyYKQFDVHLLXYCCG-UHFFFAOYSA-N
MW268.33 g/mol
LogP1.97
Rot. Bonds6

About 1-(benzenesulfonyl)pent-4-en-2-yl acetate

1-(benzenesulfonyl)pent-4-en-2-yl acetate (PubChem CID 134859712) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is 1-(benzenesulfonyl)pent-4-en-2-yl acetate.

Molecular Properties

Compound Name1-(benzenesulfonyl)pent-4-en-2-yl acetate
PubChem CID134859712
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name1-(benzenesulfonyl)pent-4-en-2-yl acetate
SMILESC=CCC(CS(=O)(=O)c1ccccc1)OC(C)=O
InChIInChI=1S/C13H16O4S/c1-3-7-12(17-11(2)14)10-18(15,16)13-8-5-4-6-9-13/h3-6,8-9,12H,1,7,10H2,2H3
InChIKeyYKQFDVHLLXYCCG-UHFFFAOYSA-N
XLogP1.97
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(benzenesulfonyl)propan-2-yl 4-ethenylbenzoate
CID 171762727
(2-methyl-1-phenylpent-4-enyl) acetate
CID 171782588
[(4R)-pentadec-1-en-4-yl] (2R)-2-acetyloxy-2-phenylacetate
CID 10001182
[(3R)-3-methylhex-5-enyl]sulfonylbenzene
CID 141118186
1-phenylhex-5-en-1-yn-3-yl acetate
CID 102073448
(2S)-1-(benzenesulfonyl)propan-2-ol
CID 11127286
[(E,1S)-1-(benzenesulfonyl)-3-phenylprop-2-enyl] acetate
CID 102182706
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
1-(benzenesulfonyl)but-3-en-2-one
CID 15267268
3-(benzenesulfonyl)-2-methylpropan-1-ol
CID 13480680
1-chlorobut-3-enylsulfonylbenzene
CID 13411540
(2R,3S)-3-fluoro-1-(4-methylphenyl)sulfonylhex-5-en-2-ol
CID 23255463

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)pent-4-en-2-yl acetate?
The IUPAC name of 1-(benzenesulfonyl)pent-4-en-2-yl acetate (CID 134859712) is 1-(benzenesulfonyl)pent-4-en-2-yl acetate.
What is the SMILES notation for 1-(benzenesulfonyl)pent-4-en-2-yl acetate?
The canonical SMILES for 1-(benzenesulfonyl)pent-4-en-2-yl acetate is C=CCC(CS(=O)(=O)c1ccccc1)OC(C)=O.
What is the InChIKey of 1-(benzenesulfonyl)pent-4-en-2-yl acetate?
The InChIKey is YKQFDVHLLXYCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c1-3-7-12(17-11(2)14)10-18(15,16)13-8-5-4-6-9-13/h3-6,8-9,12H,1,7,10H2,2H3.
What are the key properties of 1-(benzenesulfonyl)pent-4-en-2-yl acetate?
1-(benzenesulfonyl)pent-4-en-2-yl acetate has a molecular weight of 268.33 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)pent-4-en-2-yl acetate is sourced from PubChem (CID 134859712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).