2-(9H-fluoren-9-yl)ethyl trifluoromethanesulfonate

C16H13F3O3S — CID 18428898

IUPAC2-(9H-fluoren-9-yl)ethyl trifluoromethanesulfonate
SMILESO=S(=O)(OCCC1c2ccccc2-c2ccccc21)C(F)(F)F
InChIInChI=1S/C16H13F3O3S/c17-16(18,19)23(20,21)22-10-9-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15H,9-10H2
InChIKeyMDKNCVKGGIHJMW-UHFFFAOYSA-N
MW342.34 g/mol
LogP4.06
Rot. Bonds4

About 2-(9H-fluoren-9-yl)ethyl trifluoromethanesulfonate

2-(9H-fluoren-9-yl)ethyl trifluoromethanesulfonate (PubChem CID 18428898) has the molecular formula C16H13F3O3S and a molecular weight of 342.34 g/mol. Its IUPAC name is 2-(9H-fluoren-9-yl)ethyl trifluoromethanesulfonate.

Molecular Properties

Compound Name2-(9H-fluoren-9-yl)ethyl trifluoromethanesulfonate
PubChem CID18428898
Molecular FormulaC16H13F3O3S
Molecular Weight342.34 g/mol
Exact Mass342.05
IUPAC Name2-(9H-fluoren-9-yl)ethyl trifluoromethanesulfonate
SMILESO=S(=O)(OCCC1c2ccccc2-c2ccccc21)C(F)(F)F
InChIInChI=1S/C16H13F3O3S/c17-16(18,19)23(20,21)22-10-9-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15H,9-10H2
InChIKeyMDKNCVKGGIHJMW-UHFFFAOYSA-N
XLogP4.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 2-(9H-fluoren-9-yl)ethyl trifluoromethanesulfonate?
The IUPAC name of 2-(9H-fluoren-9-yl)ethyl trifluoromethanesulfonate (CID 18428898) is 2-(9H-fluoren-9-yl)ethyl trifluoromethanesulfonate.
What is the SMILES notation for 2-(9H-fluoren-9-yl)ethyl trifluoromethanesulfonate?
The canonical SMILES for 2-(9H-fluoren-9-yl)ethyl trifluoromethanesulfonate is O=S(=O)(OCCC1c2ccccc2-c2ccccc21)C(F)(F)F.
What is the InChIKey of 2-(9H-fluoren-9-yl)ethyl trifluoromethanesulfonate?
The InChIKey is MDKNCVKGGIHJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O3S/c17-16(18,19)23(20,21)22-10-9-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15H,9-10H2.
What are the key properties of 2-(9H-fluoren-9-yl)ethyl trifluoromethanesulfonate?
2-(9H-fluoren-9-yl)ethyl trifluoromethanesulfonate has a molecular weight of 342.34 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-fluoren-9-yl)ethyl trifluoromethanesulfonate is sourced from PubChem (CID 18428898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).