ethyl (E)-4,4-dimethoxy-2-(4-methylphenyl)sulfonylpent-2-enoate

C16H22O6S — CID 14196359

IUPACethyl (E)-4,4-dimethoxy-2-(4-methylphenyl)sulfonylpent-2-enoate
SMILESCCOC(=O)/C(=C\C(C)(OC)OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H22O6S/c1-6-22-15(17)14(11-16(3,20-4)21-5)23(18,19)13-9-7-12(2)8-10-13/h7-11H,6H2,1-5H3/b14-11+
InChIKeyVAOZKWQXTCJUHW-SDNWHVSQSA-N
MW342.41 g/mol
LogP2.22
Rot. Bonds7

About ethyl (E)-4,4-dimethoxy-2-(4-methylphenyl)sulfonylpent-2-enoate

ethyl (E)-4,4-dimethoxy-2-(4-methylphenyl)sulfonylpent-2-enoate (PubChem CID 14196359) has the molecular formula C16H22O6S and a molecular weight of 342.41 g/mol. Its IUPAC name is ethyl (E)-4,4-dimethoxy-2-(4-methylphenyl)sulfonylpent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4,4-dimethoxy-2-(4-methylphenyl)sulfonylpent-2-enoate
PubChem CID14196359
Molecular FormulaC16H22O6S
Molecular Weight342.41 g/mol
Exact Mass342.11
IUPAC Nameethyl (E)-4,4-dimethoxy-2-(4-methylphenyl)sulfonylpent-2-enoate
SMILESCCOC(=O)/C(=C\C(C)(OC)OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H22O6S/c1-6-22-15(17)14(11-16(3,20-4)21-5)23(18,19)13-9-7-12(2)8-10-13/h7-11H,6H2,1-5H3/b14-11+
InChIKeyVAOZKWQXTCJUHW-SDNWHVSQSA-N
XLogP2.22
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Methyl 3-[(4-methylphenyl)sulfonyl]acrylate
CID 832397
methyl (E)-2-methyl-3-(4-methylphenyl)sulfonylprop-2-enoate
CID 14112892
ethyl (E)-3-(4-tert-butylphenyl)sulfonylprop-2-enoate
CID 57392235
Acetic acid, (p-tolylsulfonyl)-, ethyl ester
CID 76102
Methyl 2,5-dihydro-4-[[(4-methylphenyl)sulfonyl]oxy]-3-thiophenecarboxylate
CID 2820768
methyl (2E)-3-[4-(chlorosulfonyl)phenyl]prop-2-enoate
CID 47002168
butyl (E)-3-(4-methylphenyl)sulfonylprop-2-enoate
CID 15111999
2-(benzenesulfonyl)ethyl (E)-oct-2-enoate
CID 44377391
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

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4,4-dimethoxy-2-(4-methylphenyl)sulfonylpent-2-enoate?
The IUPAC name of ethyl (E)-4,4-dimethoxy-2-(4-methylphenyl)sulfonylpent-2-enoate (CID 14196359) is ethyl (E)-4,4-dimethoxy-2-(4-methylphenyl)sulfonylpent-2-enoate.
What is the SMILES notation for ethyl (E)-4,4-dimethoxy-2-(4-methylphenyl)sulfonylpent-2-enoate?
The canonical SMILES for ethyl (E)-4,4-dimethoxy-2-(4-methylphenyl)sulfonylpent-2-enoate is CCOC(=O)/C(=C\C(C)(OC)OC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (E)-4,4-dimethoxy-2-(4-methylphenyl)sulfonylpent-2-enoate?
The InChIKey is VAOZKWQXTCJUHW-SDNWHVSQSA-N. The full InChI is InChI=1S/C16H22O6S/c1-6-22-15(17)14(11-16(3,20-4)21-5)23(18,19)13-9-7-12(2)8-10-13/h7-11H,6H2,1-5H3/b14-11+.
What are the key properties of ethyl (E)-4,4-dimethoxy-2-(4-methylphenyl)sulfonylpent-2-enoate?
ethyl (E)-4,4-dimethoxy-2-(4-methylphenyl)sulfonylpent-2-enoate has a molecular weight of 342.41 g/mol, XLogP of 2.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4,4-dimethoxy-2-(4-methylphenyl)sulfonylpent-2-enoate is sourced from PubChem (CID 14196359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).