[(E)-4-(benzenesulfonyl)-2-methylbut-2-enyl] acetate

C13H16O4S — CID 13382269

IUPAC[(E)-4-(benzenesulfonyl)-2-methylbut-2-enyl] acetate
SMILESCC(=O)OC/C(C)=C/CS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H16O4S/c1-11(10-17-12(2)14)8-9-18(15,16)13-6-4-3-5-7-13/h3-8H,9-10H2,1-2H3/b11-8+
InChIKeyAVFJCQIKPHEEJF-DHZHZOJOSA-N
MW268.33 g/mol
LogP1.97
Rot. Bonds5

About [(E)-4-(benzenesulfonyl)-2-methylbut-2-enyl] acetate

[(E)-4-(benzenesulfonyl)-2-methylbut-2-enyl] acetate (PubChem CID 13382269) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is [(E)-4-(benzenesulfonyl)-2-methylbut-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-4-(benzenesulfonyl)-2-methylbut-2-enyl] acetate
PubChem CID13382269
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name[(E)-4-(benzenesulfonyl)-2-methylbut-2-enyl] acetate
SMILESCC(=O)OC/C(C)=C/CS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H16O4S/c1-11(10-17-12(2)14)8-9-18(15,16)13-6-4-3-5-7-13/h3-8H,9-10H2,1-2H3/b11-8+
InChIKeyAVFJCQIKPHEEJF-DHZHZOJOSA-N
XLogP1.97
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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

(E)-4-(benzenesulfonyl)-2-methylbut-2-enoic acid
CID 10399384
[(E)-3-methyldodec-2-enyl]sulfonylbenzene
CID 10990909
(2-methyl-3-phenylprop-2-enyl) acetate
CID 3085847
2-(benzenesulfonyl)prop-2-enyl acetate
CID 91999686
10-(benzenesulfonyl)-4,8-dimethyldeca-4,8-dien-1-ol
CID 71349271
1-methyl-4-[(Z)-3-methyl-4-phenylbut-2-enyl]sulfonylbenzene
CID 134900740
[5-(benzenesulfonyl)-3-methylpenta-1,3-dienyl]benzene
CID 73004123
[(2E)-8-acetyloxy-5,5-bis(benzenesulfonyl)-2,8-dimethyldeca-2,9-dienyl] acetate
CID 10554928
[(2E)-3,4-bis(benzenesulfonyl)-5-methylhexa-2,4-dienyl]sulfonylbenzene
CID 17373692
(Z)-4-(benzenesulfonyl)-2-phenylbut-2-en-1-ol
CID 132580999
N-[(E)-[(E)-4-(benzenesulfonyl)-2-methylbut-2-enylidene]amino]-N-methylmethanamine
CID 142727782
(Z)-4-acetyloxy-3-[4-(chloromethylsulfonyl)phenyl]-2-phenylbut-2-enoic acid
CID 11675901

Frequently Asked Questions

What is the IUPAC name of [(E)-4-(benzenesulfonyl)-2-methylbut-2-enyl] acetate?
The IUPAC name of [(E)-4-(benzenesulfonyl)-2-methylbut-2-enyl] acetate (CID 13382269) is [(E)-4-(benzenesulfonyl)-2-methylbut-2-enyl] acetate.
What is the SMILES notation for [(E)-4-(benzenesulfonyl)-2-methylbut-2-enyl] acetate?
The canonical SMILES for [(E)-4-(benzenesulfonyl)-2-methylbut-2-enyl] acetate is CC(=O)OC/C(C)=C/CS(=O)(=O)c1ccccc1.
What is the InChIKey of [(E)-4-(benzenesulfonyl)-2-methylbut-2-enyl] acetate?
The InChIKey is AVFJCQIKPHEEJF-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H16O4S/c1-11(10-17-12(2)14)8-9-18(15,16)13-6-4-3-5-7-13/h3-8H,9-10H2,1-2H3/b11-8+.
What are the key properties of [(E)-4-(benzenesulfonyl)-2-methylbut-2-enyl] acetate?
[(E)-4-(benzenesulfonyl)-2-methylbut-2-enyl] acetate has a molecular weight of 268.33 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-(benzenesulfonyl)-2-methylbut-2-enyl] acetate is sourced from PubChem (CID 13382269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).