1-O-methyl 3-O-[(Z)-pent-2-enyl] 2-(4-methylphenyl)sulfonylpropanedioate

C16H20O6S — CID 102216505

IUPAC1-O-methyl 3-O-[(Z)-pent-2-enyl] 2-(4-methylphenyl)sulfonylpropanedioate
SMILESCC/C=C\COC(=O)C(C(=O)OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H20O6S/c1-4-5-6-11-22-16(18)14(15(17)21-3)23(19,20)13-9-7-12(2)8-10-13/h5-10,14H,4,11H2,1-3H3/b6-5-
InChIKeyRGEDNTMAJMAVAE-WAYWQWQTSA-N
MW340.40 g/mol
LogP1.82
Rot. Bonds7

About 1-O-methyl 3-O-[(Z)-pent-2-enyl] 2-(4-methylphenyl)sulfonylpropanedioate

1-O-methyl 3-O-[(Z)-pent-2-enyl] 2-(4-methylphenyl)sulfonylpropanedioate (PubChem CID 102216505) has the molecular formula C16H20O6S and a molecular weight of 340.40 g/mol. Its IUPAC name is 1-O-methyl 3-O-[(Z)-pent-2-enyl] 2-(4-methylphenyl)sulfonylpropanedioate.

Molecular Properties

Compound Name1-O-methyl 3-O-[(Z)-pent-2-enyl] 2-(4-methylphenyl)sulfonylpropanedioate
PubChem CID102216505
Molecular FormulaC16H20O6S
Molecular Weight340.40 g/mol
Exact Mass340.10
IUPAC Name1-O-methyl 3-O-[(Z)-pent-2-enyl] 2-(4-methylphenyl)sulfonylpropanedioate
SMILESCC/C=C\COC(=O)C(C(=O)OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H20O6S/c1-4-5-6-11-22-16(18)14(15(17)21-3)23(19,20)13-9-7-12(2)8-10-13/h5-10,14H,4,11H2,1-3H3/b6-5-
InChIKeyRGEDNTMAJMAVAE-WAYWQWQTSA-N
XLogP1.82
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 ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-2-(4-methylphenyl)sulfonyl-3-oxopropanoic acid
CID 20771567
1-O-prop-2-enyl 3-O-[(E)-5-trimethylsilylpent-2-en-4-ynyl] 2-(4-methylphenyl)sulfonylpropanedioate
CID 101435767
1-O-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl] 3-O-methyl 2-(4-methylphenyl)sulfonylpropanedioate
CID 102216507
dimethyl 2-[(4-methylphenyl)sulfonylamino]propanedioate
CID 11141140
ethyl 2-(4-methylphenyl)sulfonylpropanoate
CID 10848678
1-O-(cyclohexen-1-yl) 3-O-[(E)-3-phenylprop-2-enyl] 2-(4-methylphenyl)sulfonylpropanedioate
CID 102473262
methyl [(Z)-4-[(4-methylphenyl)sulfonyl-(2-oxoethyl)amino]but-2-enyl] carbonate
CID 25150175
methyl 2-(4-methylphenyl)sulfonyloxybutanoate
CID 14292727
ethyl 3-(4-methylphenyl)sulfonylbutanoate
CID 54941265
methyl 3-methyl-2-(4-methylphenyl)sulfonyloxybutanoate
CID 15506021
1-methyl-4-[(3E,6E)-1-methylsulfanylnona-3,6-dienyl]sulfonylbenzene
CID 21353108
methyl 3-hydroxy-2-(4-methylphenyl)sulfonyloxypentanoate
CID 87355874

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 3-O-[(Z)-pent-2-enyl] 2-(4-methylphenyl)sulfonylpropanedioate?
The IUPAC name of 1-O-methyl 3-O-[(Z)-pent-2-enyl] 2-(4-methylphenyl)sulfonylpropanedioate (CID 102216505) is 1-O-methyl 3-O-[(Z)-pent-2-enyl] 2-(4-methylphenyl)sulfonylpropanedioate.
What is the SMILES notation for 1-O-methyl 3-O-[(Z)-pent-2-enyl] 2-(4-methylphenyl)sulfonylpropanedioate?
The canonical SMILES for 1-O-methyl 3-O-[(Z)-pent-2-enyl] 2-(4-methylphenyl)sulfonylpropanedioate is CC/C=C\COC(=O)C(C(=O)OC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-O-methyl 3-O-[(Z)-pent-2-enyl] 2-(4-methylphenyl)sulfonylpropanedioate?
The InChIKey is RGEDNTMAJMAVAE-WAYWQWQTSA-N. The full InChI is InChI=1S/C16H20O6S/c1-4-5-6-11-22-16(18)14(15(17)21-3)23(19,20)13-9-7-12(2)8-10-13/h5-10,14H,4,11H2,1-3H3/b6-5-.
What are the key properties of 1-O-methyl 3-O-[(Z)-pent-2-enyl] 2-(4-methylphenyl)sulfonylpropanedioate?
1-O-methyl 3-O-[(Z)-pent-2-enyl] 2-(4-methylphenyl)sulfonylpropanedioate has a molecular weight of 340.40 g/mol, XLogP of 1.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 3-O-[(Z)-pent-2-enyl] 2-(4-methylphenyl)sulfonylpropanedioate is sourced from PubChem (CID 102216505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).