[5-(trifluoromethylsulfonyloxymethyl)furan-2-yl]methyl dodecanoate

C19H29F3O6S — CID 118878660

IUPAC[5-(trifluoromethylsulfonyloxymethyl)furan-2-yl]methyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCc1ccc(COS(=O)(=O)C(F)(F)F)o1
InChIInChI=1S/C19H29F3O6S/c1-2-3-4-5-6-7-8-9-10-11-18(23)26-14-16-12-13-17(28-16)15-27-29(24,25)19(20,21)22/h12-13H,2-11,14-15H2,1H3
InChIKeyLWMQVUQBLNHVKA-UHFFFAOYSA-N
MW442.50 g/mol
LogP5.61
Rot. Bonds15

About [5-(trifluoromethylsulfonyloxymethyl)furan-2-yl]methyl dodecanoate

[5-(trifluoromethylsulfonyloxymethyl)furan-2-yl]methyl dodecanoate (PubChem CID 118878660) has the molecular formula C19H29F3O6S and a molecular weight of 442.50 g/mol. Its IUPAC name is [5-(trifluoromethylsulfonyloxymethyl)furan-2-yl]methyl dodecanoate.

Molecular Properties

Compound Name[5-(trifluoromethylsulfonyloxymethyl)furan-2-yl]methyl dodecanoate
PubChem CID118878660
Molecular FormulaC19H29F3O6S
Molecular Weight442.50 g/mol
Exact Mass442.16
IUPAC Name[5-(trifluoromethylsulfonyloxymethyl)furan-2-yl]methyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCc1ccc(COS(=O)(=O)C(F)(F)F)o1
InChIInChI=1S/C19H29F3O6S/c1-2-3-4-5-6-7-8-9-10-11-18(23)26-14-16-12-13-17(28-16)15-27-29(24,25)19(20,21)22/h12-13H,2-11,14-15H2,1H3
InChIKeyLWMQVUQBLNHVKA-UHFFFAOYSA-N
XLogP5.61
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.50
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(trifluoromethylsulfonyloxymethyl)furan-2-yl]methyl dodecanoate?
The IUPAC name of [5-(trifluoromethylsulfonyloxymethyl)furan-2-yl]methyl dodecanoate (CID 118878660) is [5-(trifluoromethylsulfonyloxymethyl)furan-2-yl]methyl dodecanoate.
What is the SMILES notation for [5-(trifluoromethylsulfonyloxymethyl)furan-2-yl]methyl dodecanoate?
The canonical SMILES for [5-(trifluoromethylsulfonyloxymethyl)furan-2-yl]methyl dodecanoate is CCCCCCCCCCCC(=O)OCc1ccc(COS(=O)(=O)C(F)(F)F)o1.
What is the InChIKey of [5-(trifluoromethylsulfonyloxymethyl)furan-2-yl]methyl dodecanoate?
The InChIKey is LWMQVUQBLNHVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3O6S/c1-2-3-4-5-6-7-8-9-10-11-18(23)26-14-16-12-13-17(28-16)15-27-29(24,25)19(20,21)22/h12-13H,2-11,14-15H2,1H3.
What are the key properties of [5-(trifluoromethylsulfonyloxymethyl)furan-2-yl]methyl dodecanoate?
[5-(trifluoromethylsulfonyloxymethyl)furan-2-yl]methyl dodecanoate has a molecular weight of 442.50 g/mol, XLogP of 5.61, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(trifluoromethylsulfonyloxymethyl)furan-2-yl]methyl dodecanoate is sourced from PubChem (CID 118878660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).