ethyl 3-acetyloxy-3-(4-methylphenyl)sulfonylpent-4-enoate

C16H20O6S — CID 146020935

IUPACethyl 3-acetyloxy-3-(4-methylphenyl)sulfonylpent-4-enoate
SMILESC=CC(CC(=O)OCC)(OC(C)=O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H20O6S/c1-5-16(22-13(4)17,11-15(18)21-6-2)23(19,20)14-9-7-12(3)8-10-14/h5,7-10H,1,6,11H2,2-4H3
InChIKeyDDDNSDMMZLBIRV-UHFFFAOYSA-N
MW340.40 g/mol
LogP2.17
Rot. Bonds7

About ethyl 3-acetyloxy-3-(4-methylphenyl)sulfonylpent-4-enoate

ethyl 3-acetyloxy-3-(4-methylphenyl)sulfonylpent-4-enoate (PubChem CID 146020935) has the molecular formula C16H20O6S and a molecular weight of 340.40 g/mol. Its IUPAC name is ethyl 3-acetyloxy-3-(4-methylphenyl)sulfonylpent-4-enoate.

Molecular Properties

Compound Nameethyl 3-acetyloxy-3-(4-methylphenyl)sulfonylpent-4-enoate
PubChem CID146020935
Molecular FormulaC16H20O6S
Molecular Weight340.40 g/mol
Exact Mass340.10
IUPAC Nameethyl 3-acetyloxy-3-(4-methylphenyl)sulfonylpent-4-enoate
SMILESC=CC(CC(=O)OCC)(OC(C)=O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H20O6S/c1-5-16(22-13(4)17,11-15(18)21-6-2)23(19,20)14-9-7-12(3)8-10-14/h5,7-10H,1,6,11H2,2-4H3
InChIKeyDDDNSDMMZLBIRV-UHFFFAOYSA-N
XLogP2.17
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(4-Methylphenyl)sulfonyl-4-oxanecarboxylic acid methyl ester
CID 3239604
3-(4-Methylphenyl)sulfonyloxolan-2-one
CID 2947420
methyl (E)-2-methyl-3-(4-methylphenyl)sulfonylprop-2-enoate
CID 14112892
Acetic acid, (p-tolylsulfonyl)-, ethyl ester
CID 76102
Ethyl 5-[(4-methylphenyl)sulfonyl]-3-oxopentanoate
CID 71310786
butyl (E)-3-(4-methylphenyl)sulfonylprop-2-enoate
CID 15111999
tert-butyl (E)-3-(4-methylphenyl)sulfonylprop-2-enoate
CID 49843703
Ethyl 2-(4-methylphenyl)sulfonylprop-2-enoate
CID 10753435
Ethyl 2-tosylpropanoate
CID 10848678
(E)-Ethyl 3-tosylacrylate
CID 11230550
Methyl 3-ethoxy-2-((4-methylphenyl)sulfonyl)acrylate
CID 3005099
[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl] acetate
CID 12690914

Frequently Asked Questions

What is the IUPAC name of ethyl 3-acetyloxy-3-(4-methylphenyl)sulfonylpent-4-enoate?
The IUPAC name of ethyl 3-acetyloxy-3-(4-methylphenyl)sulfonylpent-4-enoate (CID 146020935) is ethyl 3-acetyloxy-3-(4-methylphenyl)sulfonylpent-4-enoate.
What is the SMILES notation for ethyl 3-acetyloxy-3-(4-methylphenyl)sulfonylpent-4-enoate?
The canonical SMILES for ethyl 3-acetyloxy-3-(4-methylphenyl)sulfonylpent-4-enoate is C=CC(CC(=O)OCC)(OC(C)=O)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 3-acetyloxy-3-(4-methylphenyl)sulfonylpent-4-enoate?
The InChIKey is DDDNSDMMZLBIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O6S/c1-5-16(22-13(4)17,11-15(18)21-6-2)23(19,20)14-9-7-12(3)8-10-14/h5,7-10H,1,6,11H2,2-4H3.
What are the key properties of ethyl 3-acetyloxy-3-(4-methylphenyl)sulfonylpent-4-enoate?
ethyl 3-acetyloxy-3-(4-methylphenyl)sulfonylpent-4-enoate has a molecular weight of 340.40 g/mol, XLogP of 2.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetyloxy-3-(4-methylphenyl)sulfonylpent-4-enoate is sourced from PubChem (CID 146020935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).