[2-[[2-(2-methylprop-2-enoylsulfanyl)acetyl]oxy-phenyl-λ3-iodanyl]oxy-2-oxoethyl] 2-methylprop-2-enoate

C18H19IO7S — CID 142377150

IUPAC[2-[[2-(2-methylprop-2-enoylsulfanyl)acetyl]oxy-phenyl-λ3-iodanyl]oxy-2-oxoethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)OI(OC(=O)CSC(=O)C(=C)C)c1ccccc1
InChIInChI=1S/C18H19IO7S/c1-12(2)17(22)24-10-15(20)25-19(14-8-6-5-7-9-14)26-16(21)11-27-18(23)13(3)4/h5-9H,1,3,10-11H2,2,4H3
InChIKeyAPMHHTLMSODXPY-UHFFFAOYSA-N
MW506.31 g/mol
LogP3.23
Rot. Bonds9

About [2-[[2-(2-methylprop-2-enoylsulfanyl)acetyl]oxy-phenyl-λ3-iodanyl]oxy-2-oxoethyl] 2-methylprop-2-enoate

[2-[[2-(2-methylprop-2-enoylsulfanyl)acetyl]oxy-phenyl-λ3-iodanyl]oxy-2-oxoethyl] 2-methylprop-2-enoate (PubChem CID 142377150) has the molecular formula C18H19IO7S and a molecular weight of 506.31 g/mol. Its IUPAC name is [2-[[2-(2-methylprop-2-enoylsulfanyl)acetyl]oxy-phenyl-λ3-iodanyl]oxy-2-oxoethyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[[2-(2-methylprop-2-enoylsulfanyl)acetyl]oxy-phenyl-λ3-iodanyl]oxy-2-oxoethyl] 2-methylprop-2-enoate
PubChem CID142377150
Molecular FormulaC18H19IO7S
Molecular Weight506.31 g/mol
Exact Mass505.99
IUPAC Name[2-[[2-(2-methylprop-2-enoylsulfanyl)acetyl]oxy-phenyl-λ3-iodanyl]oxy-2-oxoethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)OI(OC(=O)CSC(=O)C(=C)C)c1ccccc1
InChIInChI=1S/C18H19IO7S/c1-12(2)17(22)24-10-15(20)25-19(14-8-6-5-7-9-14)26-16(21)11-27-18(23)13(3)4/h5-9H,1,3,10-11H2,2,4H3
InChIKeyAPMHHTLMSODXPY-UHFFFAOYSA-N
XLogP3.23
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.31
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;toluene
CID 163489883
[2-(1,3-dioxoisoindol-2-yl)oxy-2-oxoethyl] 2-methylprop-2-enoate
CID 170058298
[2-[2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethoxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 58663419
ethene;[2-[2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethoxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 173091400
[3-(2-methylprop-2-enoyloxy)-2-oxopropyl] benzoate
CID 172857381
[2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-oxoethyl] 2-methylprop-2-enoate
CID 87168536
(2-anthracen-9-yloxy-2-oxoethyl) 2-methylprop-2-enoate
CID 177106308
[(4-hydroxyphenyl)-(2-methylprop-2-enoyloxy)-λ3-iodanyl] 2-methylprop-2-enoate
CID 142377177
benzyl 2-methylprop-2-enoate;hydrofluoride
CID 161313656
(2-methoxy-2-oxoethyl) 2-methylprop-2-enoate
CID 22289237
bis(acetyloxymethyl 2-methylprop-2-enoate);toluene
CID 158484803
[2-oxo-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]oxyethyl] 2-methylprop-2-enoate
CID 76686680

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2-methylprop-2-enoylsulfanyl)acetyl]oxy-phenyl-λ3-iodanyl]oxy-2-oxoethyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[[2-(2-methylprop-2-enoylsulfanyl)acetyl]oxy-phenyl-λ3-iodanyl]oxy-2-oxoethyl] 2-methylprop-2-enoate (CID 142377150) is [2-[[2-(2-methylprop-2-enoylsulfanyl)acetyl]oxy-phenyl-λ3-iodanyl]oxy-2-oxoethyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[[2-(2-methylprop-2-enoylsulfanyl)acetyl]oxy-phenyl-λ3-iodanyl]oxy-2-oxoethyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[[2-(2-methylprop-2-enoylsulfanyl)acetyl]oxy-phenyl-λ3-iodanyl]oxy-2-oxoethyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(=O)OI(OC(=O)CSC(=O)C(=C)C)c1ccccc1.
What is the InChIKey of [2-[[2-(2-methylprop-2-enoylsulfanyl)acetyl]oxy-phenyl-λ3-iodanyl]oxy-2-oxoethyl] 2-methylprop-2-enoate?
The InChIKey is APMHHTLMSODXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19IO7S/c1-12(2)17(22)24-10-15(20)25-19(14-8-6-5-7-9-14)26-16(21)11-27-18(23)13(3)4/h5-9H,1,3,10-11H2,2,4H3.
What are the key properties of [2-[[2-(2-methylprop-2-enoylsulfanyl)acetyl]oxy-phenyl-λ3-iodanyl]oxy-2-oxoethyl] 2-methylprop-2-enoate?
[2-[[2-(2-methylprop-2-enoylsulfanyl)acetyl]oxy-phenyl-λ3-iodanyl]oxy-2-oxoethyl] 2-methylprop-2-enoate has a molecular weight of 506.31 g/mol, XLogP of 3.23, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(2-methylprop-2-enoylsulfanyl)acetyl]oxy-phenyl-λ3-iodanyl]oxy-2-oxoethyl] 2-methylprop-2-enoate is sourced from PubChem (CID 142377150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).