methyl 5-[2-(3-methoxy-3-oxoprop-1-enyl)-3-(trifluoromethylsulfonyloxy)phenoxy]pentanoate

C17H19F3O8S — CID 54307319

IUPACmethyl 5-[2-(3-methoxy-3-oxoprop-1-enyl)-3-(trifluoromethylsulfonyloxy)phenoxy]pentanoate
SMILESCOC(=O)C=Cc1c(OCCCCC(=O)OC)cccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H19F3O8S/c1-25-15(21)8-3-4-11-27-13-6-5-7-14(12(13)9-10-16(22)26-2)28-29(23,24)17(18,19)20/h5-7,9-10H,3-4,8,11H2,1-2H3
InChIKeySIKWCKXNLCPIKO-UHFFFAOYSA-N
MW440.39 g/mol
LogP2.82
Rot. Bonds10

About methyl 5-[2-(3-methoxy-3-oxoprop-1-enyl)-3-(trifluoromethylsulfonyloxy)phenoxy]pentanoate

methyl 5-[2-(3-methoxy-3-oxoprop-1-enyl)-3-(trifluoromethylsulfonyloxy)phenoxy]pentanoate (PubChem CID 54307319) has the molecular formula C17H19F3O8S and a molecular weight of 440.39 g/mol. Its IUPAC name is methyl 5-[2-(3-methoxy-3-oxoprop-1-enyl)-3-(trifluoromethylsulfonyloxy)phenoxy]pentanoate.

Molecular Properties

Compound Namemethyl 5-[2-(3-methoxy-3-oxoprop-1-enyl)-3-(trifluoromethylsulfonyloxy)phenoxy]pentanoate
PubChem CID54307319
Molecular FormulaC17H19F3O8S
Molecular Weight440.39 g/mol
Exact Mass440.08
IUPAC Namemethyl 5-[2-(3-methoxy-3-oxoprop-1-enyl)-3-(trifluoromethylsulfonyloxy)phenoxy]pentanoate
SMILESCOC(=O)C=Cc1c(OCCCCC(=O)OC)cccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H19F3O8S/c1-25-15(21)8-3-4-11-27-13-6-5-7-14(12(13)9-10-16(22)26-2)28-29(23,24)17(18,19)20/h5-7,9-10H,3-4,8,11H2,1-2H3
InChIKeySIKWCKXNLCPIKO-UHFFFAOYSA-N
XLogP2.82
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.39
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze methyl 5-[2-(3-methoxy-3-oxoprop-1-enyl)-3-(trifluoromethylsulfonyloxy)phenoxy]pentanoate with MolForge

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Related Compounds

methyl 8-[3-(6-hydroxyhex-1-ynyl)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]octanoate
CID 67780421
methyl 6-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-methylphenoxy]hexanoate
CID 159607965
9-[3-(6-hydroxyhex-1-ynyl)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]nonanoic acid
CID 19922120
methyl 4-(2-fluoro-3-methylphenoxy)butanoate
CID 103988294
(3-acetamido-2-formylphenyl) 5-(3-acetamido-2-formylphenoxy)pentanoate
CID 88691780
methyl 4-(2,3-dimethylphenoxy)butanoate
CID 43378041
methyl 5-(3-bromo-2-methylphenoxy)pentanoate
CID 170323620
methyl 4-(2-amino-3-methylphenoxy)butanoate
CID 43437986
methyl 3-[2-methyl-6-(trifluoromethyl)phenyl]prop-2-enoate
CID 70266243
methyl 4-(2-hydroxyphenoxy)butanoate
CID 71402500
methyl (Z)-3-[5-nitro-2-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate
CID 145016387
methyl (E)-3-[2-(5-acetyloxypentoxy)phenyl]prop-2-enoate
CID 67780195

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(3-methoxy-3-oxoprop-1-enyl)-3-(trifluoromethylsulfonyloxy)phenoxy]pentanoate?
The IUPAC name of methyl 5-[2-(3-methoxy-3-oxoprop-1-enyl)-3-(trifluoromethylsulfonyloxy)phenoxy]pentanoate (CID 54307319) is methyl 5-[2-(3-methoxy-3-oxoprop-1-enyl)-3-(trifluoromethylsulfonyloxy)phenoxy]pentanoate.
What is the SMILES notation for methyl 5-[2-(3-methoxy-3-oxoprop-1-enyl)-3-(trifluoromethylsulfonyloxy)phenoxy]pentanoate?
The canonical SMILES for methyl 5-[2-(3-methoxy-3-oxoprop-1-enyl)-3-(trifluoromethylsulfonyloxy)phenoxy]pentanoate is COC(=O)C=Cc1c(OCCCCC(=O)OC)cccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl 5-[2-(3-methoxy-3-oxoprop-1-enyl)-3-(trifluoromethylsulfonyloxy)phenoxy]pentanoate?
The InChIKey is SIKWCKXNLCPIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3O8S/c1-25-15(21)8-3-4-11-27-13-6-5-7-14(12(13)9-10-16(22)26-2)28-29(23,24)17(18,19)20/h5-7,9-10H,3-4,8,11H2,1-2H3.
What are the key properties of methyl 5-[2-(3-methoxy-3-oxoprop-1-enyl)-3-(trifluoromethylsulfonyloxy)phenoxy]pentanoate?
methyl 5-[2-(3-methoxy-3-oxoprop-1-enyl)-3-(trifluoromethylsulfonyloxy)phenoxy]pentanoate has a molecular weight of 440.39 g/mol, XLogP of 2.82, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(3-methoxy-3-oxoprop-1-enyl)-3-(trifluoromethylsulfonyloxy)phenoxy]pentanoate is sourced from PubChem (CID 54307319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).