[5-(trifluoromethylsulfonyloxymethyl)furan-2-yl]methyl (E)-nonadec-9-enoate

C26H41F3O6S — CID 118878645

IUPAC[5-(trifluoromethylsulfonyloxymethyl)furan-2-yl]methyl (E)-nonadec-9-enoate
SMILESCCCCCCCCC/C=C/CCCCCCCC(=O)OCc1ccc(COS(=O)(=O)C(F)(F)F)o1
InChIInChI=1S/C26H41F3O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(30)33-21-23-19-20-24(35-23)22-34-36(31,32)26(27,28)29/h10-11,19-20H,2-9,12-18,21-22H2,1H3/b11-10+
InChIKeyYQQUJIGJHVZSFX-ZHACJKMWSA-N
MW538.67 g/mol
LogP8.12
Rot. Bonds21

About [5-(trifluoromethylsulfonyloxymethyl)furan-2-yl]methyl (E)-nonadec-9-enoate

[5-(trifluoromethylsulfonyloxymethyl)furan-2-yl]methyl (E)-nonadec-9-enoate (PubChem CID 118878645) has the molecular formula C26H41F3O6S and a molecular weight of 538.67 g/mol. Its IUPAC name is [5-(trifluoromethylsulfonyloxymethyl)furan-2-yl]methyl (E)-nonadec-9-enoate.

Molecular Properties

Compound Name[5-(trifluoromethylsulfonyloxymethyl)furan-2-yl]methyl (E)-nonadec-9-enoate
PubChem CID118878645
Molecular FormulaC26H41F3O6S
Molecular Weight538.67 g/mol
Exact Mass538.26
IUPAC Name[5-(trifluoromethylsulfonyloxymethyl)furan-2-yl]methyl (E)-nonadec-9-enoate
SMILESCCCCCCCCC/C=C/CCCCCCCC(=O)OCc1ccc(COS(=O)(=O)C(F)(F)F)o1
InChIInChI=1S/C26H41F3O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(30)33-21-23-19-20-24(35-23)22-34-36(31,32)26(27,28)29/h10-11,19-20H,2-9,12-18,21-22H2,1H3/b11-10+
InChIKeyYQQUJIGJHVZSFX-ZHACJKMWSA-N
XLogP8.12
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.67
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 (E)-nonadec-9-enoate?
The IUPAC name of [5-(trifluoromethylsulfonyloxymethyl)furan-2-yl]methyl (E)-nonadec-9-enoate (CID 118878645) is [5-(trifluoromethylsulfonyloxymethyl)furan-2-yl]methyl (E)-nonadec-9-enoate.
What is the SMILES notation for [5-(trifluoromethylsulfonyloxymethyl)furan-2-yl]methyl (E)-nonadec-9-enoate?
The canonical SMILES for [5-(trifluoromethylsulfonyloxymethyl)furan-2-yl]methyl (E)-nonadec-9-enoate is CCCCCCCCC/C=C/CCCCCCCC(=O)OCc1ccc(COS(=O)(=O)C(F)(F)F)o1.
What is the InChIKey of [5-(trifluoromethylsulfonyloxymethyl)furan-2-yl]methyl (E)-nonadec-9-enoate?
The InChIKey is YQQUJIGJHVZSFX-ZHACJKMWSA-N. The full InChI is InChI=1S/C26H41F3O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(30)33-21-23-19-20-24(35-23)22-34-36(31,32)26(27,28)29/h10-11,19-20H,2-9,12-18,21-22H2,1H3/b11-10+.
What are the key properties of [5-(trifluoromethylsulfonyloxymethyl)furan-2-yl]methyl (E)-nonadec-9-enoate?
[5-(trifluoromethylsulfonyloxymethyl)furan-2-yl]methyl (E)-nonadec-9-enoate has a molecular weight of 538.67 g/mol, XLogP of 8.12, 21 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 (E)-nonadec-9-enoate is sourced from PubChem (CID 118878645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).