methyl 2-methyl-2-[2-(2-methylprop-2-enoyloxy)ethylsulfonyl]-3-oxo-3-phenylpropanoate

C17H20O7S — CID 54069553

IUPACmethyl 2-methyl-2-[2-(2-methylprop-2-enoyloxy)ethylsulfonyl]-3-oxo-3-phenylpropanoate
SMILESC=C(C)C(=O)OCCS(=O)(=O)C(C)(C(=O)OC)C(=O)c1ccccc1
InChIInChI=1S/C17H20O7S/c1-12(2)15(19)24-10-11-25(21,22)17(3,16(20)23-4)14(18)13-8-6-5-7-9-13/h5-9H,1,10-11H2,2-4H3
InChIKeyMFLAGBWXZDEHBW-UHFFFAOYSA-N
MW368.41 g/mol
LogP1.34
Rot. Bonds8

About methyl 2-methyl-2-[2-(2-methylprop-2-enoyloxy)ethylsulfonyl]-3-oxo-3-phenylpropanoate

methyl 2-methyl-2-[2-(2-methylprop-2-enoyloxy)ethylsulfonyl]-3-oxo-3-phenylpropanoate (PubChem CID 54069553) has the molecular formula C17H20O7S and a molecular weight of 368.41 g/mol. Its IUPAC name is methyl 2-methyl-2-[2-(2-methylprop-2-enoyloxy)ethylsulfonyl]-3-oxo-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-[2-(2-methylprop-2-enoyloxy)ethylsulfonyl]-3-oxo-3-phenylpropanoate
PubChem CID54069553
Molecular FormulaC17H20O7S
Molecular Weight368.41 g/mol
Exact Mass368.09
IUPAC Namemethyl 2-methyl-2-[2-(2-methylprop-2-enoyloxy)ethylsulfonyl]-3-oxo-3-phenylpropanoate
SMILESC=C(C)C(=O)OCCS(=O)(=O)C(C)(C(=O)OC)C(=O)c1ccccc1
InChIInChI=1S/C17H20O7S/c1-12(2)15(19)24-10-11-25(21,22)17(3,16(20)23-4)14(18)13-8-6-5-7-9-13/h5-9H,1,10-11H2,2-4H3
InChIKeyMFLAGBWXZDEHBW-UHFFFAOYSA-N
XLogP1.34
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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ethyl 3-(1,1,4,4-tetraoxo-6,7-dihydro-5H-1,4-dithiepin-2-yl)benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-[2-(2-methylprop-2-enoyloxy)ethylsulfonyl]-3-oxo-3-phenylpropanoate?
The IUPAC name of methyl 2-methyl-2-[2-(2-methylprop-2-enoyloxy)ethylsulfonyl]-3-oxo-3-phenylpropanoate (CID 54069553) is methyl 2-methyl-2-[2-(2-methylprop-2-enoyloxy)ethylsulfonyl]-3-oxo-3-phenylpropanoate.
What is the SMILES notation for methyl 2-methyl-2-[2-(2-methylprop-2-enoyloxy)ethylsulfonyl]-3-oxo-3-phenylpropanoate?
The canonical SMILES for methyl 2-methyl-2-[2-(2-methylprop-2-enoyloxy)ethylsulfonyl]-3-oxo-3-phenylpropanoate is C=C(C)C(=O)OCCS(=O)(=O)C(C)(C(=O)OC)C(=O)c1ccccc1.
What is the InChIKey of methyl 2-methyl-2-[2-(2-methylprop-2-enoyloxy)ethylsulfonyl]-3-oxo-3-phenylpropanoate?
The InChIKey is MFLAGBWXZDEHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O7S/c1-12(2)15(19)24-10-11-25(21,22)17(3,16(20)23-4)14(18)13-8-6-5-7-9-13/h5-9H,1,10-11H2,2-4H3.
What are the key properties of methyl 2-methyl-2-[2-(2-methylprop-2-enoyloxy)ethylsulfonyl]-3-oxo-3-phenylpropanoate?
methyl 2-methyl-2-[2-(2-methylprop-2-enoyloxy)ethylsulfonyl]-3-oxo-3-phenylpropanoate has a molecular weight of 368.41 g/mol, XLogP of 1.34, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-[2-(2-methylprop-2-enoyloxy)ethylsulfonyl]-3-oxo-3-phenylpropanoate is sourced from PubChem (CID 54069553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).