2-[3-(1-methylsulfonyloxy-2-oxo-2-phenylethyl)phenoxy]ethyl prop-2-enoate

C20H20O7S — CID 59776107

IUPAC2-[3-(1-methylsulfonyloxy-2-oxo-2-phenylethyl)phenoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOc1cccc(C(OS(C)(=O)=O)C(=O)c2ccccc2)c1
InChIInChI=1S/C20H20O7S/c1-3-18(21)26-13-12-25-17-11-7-10-16(14-17)20(27-28(2,23)24)19(22)15-8-5-4-6-9-15/h3-11,14,20H,1,12-13H2,2H3
InChIKeyVCMZZGMISGCXNF-UHFFFAOYSA-N
MW404.44 g/mol
LogP2.69
Rot. Bonds10

About 2-[3-(1-methylsulfonyloxy-2-oxo-2-phenylethyl)phenoxy]ethyl prop-2-enoate

2-[3-(1-methylsulfonyloxy-2-oxo-2-phenylethyl)phenoxy]ethyl prop-2-enoate (PubChem CID 59776107) has the molecular formula C20H20O7S and a molecular weight of 404.44 g/mol. Its IUPAC name is 2-[3-(1-methylsulfonyloxy-2-oxo-2-phenylethyl)phenoxy]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[3-(1-methylsulfonyloxy-2-oxo-2-phenylethyl)phenoxy]ethyl prop-2-enoate
PubChem CID59776107
Molecular FormulaC20H20O7S
Molecular Weight404.44 g/mol
Exact Mass404.09
IUPAC Name2-[3-(1-methylsulfonyloxy-2-oxo-2-phenylethyl)phenoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOc1cccc(C(OS(C)(=O)=O)C(=O)c2ccccc2)c1
InChIInChI=1S/C20H20O7S/c1-3-18(21)26-13-12-25-17-11-7-10-16(14-17)20(27-28(2,23)24)19(22)15-8-5-4-6-9-15/h3-11,14,20H,1,12-13H2,2H3
InChIKeyVCMZZGMISGCXNF-UHFFFAOYSA-N
XLogP2.69
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[1-[3-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]-2-oxo-2-phenylethyl] benzoate
CID 59776104
2-(3-hydroxyphenoxy)ethyl prop-2-enoate
CID 57126182
methyl prop-2-enoate;2-phenoxyethyl prop-2-enoate
CID 174741391
3-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 101392903
2-[3-(prop-2-enoyloxymethyl)phenoxy]ethyl prop-2-enoate
CID 118333634
2-[3-(3-methylphenyl)phenoxy]ethyl prop-2-enoate
CID 70425725
2-phenoxyethyl 3,3-diphenylprop-2-enoate
CID 71400914
[1-[2,5-bis(3-prop-2-enoyloxypropoxy)phenyl]-2-oxo-2-phenylethyl] benzoate
CID 59776095
2-[3-[[4-anilino-6-[3-(2-hydroxyethoxy)anilino]-1,3,5-triazin-2-yl]amino]phenoxy]ethyl prop-2-enoate
CID 155065667
2-[4-(2,2-dimethoxyacetyl)phenoxy]ethyl prop-2-enoate
CID 59017570
2-[4-(2,2-diphenylethenyl)phenoxy]ethyl prop-2-enoate
CID 167210341
methane;2-(4-phenylphenoxy)ethyl prop-2-enoate
CID 159356060

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-methylsulfonyloxy-2-oxo-2-phenylethyl)phenoxy]ethyl prop-2-enoate?
The IUPAC name of 2-[3-(1-methylsulfonyloxy-2-oxo-2-phenylethyl)phenoxy]ethyl prop-2-enoate (CID 59776107) is 2-[3-(1-methylsulfonyloxy-2-oxo-2-phenylethyl)phenoxy]ethyl prop-2-enoate.
What is the SMILES notation for 2-[3-(1-methylsulfonyloxy-2-oxo-2-phenylethyl)phenoxy]ethyl prop-2-enoate?
The canonical SMILES for 2-[3-(1-methylsulfonyloxy-2-oxo-2-phenylethyl)phenoxy]ethyl prop-2-enoate is C=CC(=O)OCCOc1cccc(C(OS(C)(=O)=O)C(=O)c2ccccc2)c1.
What is the InChIKey of 2-[3-(1-methylsulfonyloxy-2-oxo-2-phenylethyl)phenoxy]ethyl prop-2-enoate?
The InChIKey is VCMZZGMISGCXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O7S/c1-3-18(21)26-13-12-25-17-11-7-10-16(14-17)20(27-28(2,23)24)19(22)15-8-5-4-6-9-15/h3-11,14,20H,1,12-13H2,2H3.
What are the key properties of 2-[3-(1-methylsulfonyloxy-2-oxo-2-phenylethyl)phenoxy]ethyl prop-2-enoate?
2-[3-(1-methylsulfonyloxy-2-oxo-2-phenylethyl)phenoxy]ethyl prop-2-enoate has a molecular weight of 404.44 g/mol, XLogP of 2.69, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-methylsulfonyloxy-2-oxo-2-phenylethyl)phenoxy]ethyl prop-2-enoate is sourced from PubChem (CID 59776107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).