(2'-oxospiro[1,2-dihydroindene-3,1'-cyclopentane]-5-yl) trifluoromethanesulfonate

C14H13F3O4S — CID 166172229

IUPAC(2'-oxospiro[1,2-dihydroindene-3,1'-cyclopentane]-5-yl) trifluoromethanesulfonate
SMILESO=C1CCCC12CCc1ccc(OS(=O)(=O)C(F)(F)F)cc12
InChIInChI=1S/C14H13F3O4S/c15-14(16,17)22(19,20)21-10-4-3-9-5-7-13(11(9)8-10)6-1-2-12(13)18/h3-4,8H,1-2,5-7H2
InChIKeyBVPZMZWGONRCLQ-UHFFFAOYSA-N
MW334.32 g/mol
LogP2.85
Rot. Bonds2

About (2'-oxospiro[1,2-dihydroindene-3,1'-cyclopentane]-5-yl) trifluoromethanesulfonate

(2'-oxospiro[1,2-dihydroindene-3,1'-cyclopentane]-5-yl) trifluoromethanesulfonate (PubChem CID 166172229) has the molecular formula C14H13F3O4S and a molecular weight of 334.32 g/mol. Its IUPAC name is (2'-oxospiro[1,2-dihydroindene-3,1'-cyclopentane]-5-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2'-oxospiro[1,2-dihydroindene-3,1'-cyclopentane]-5-yl) trifluoromethanesulfonate
PubChem CID166172229
Molecular FormulaC14H13F3O4S
Molecular Weight334.32 g/mol
Exact Mass334.05
IUPAC Name(2'-oxospiro[1,2-dihydroindene-3,1'-cyclopentane]-5-yl) trifluoromethanesulfonate
SMILESO=C1CCCC12CCc1ccc(OS(=O)(=O)C(F)(F)F)cc12
InChIInChI=1S/C14H13F3O4S/c15-14(16,17)22(19,20)21-10-4-3-9-5-7-13(11(9)8-10)6-1-2-12(13)18/h3-4,8H,1-2,5-7H2
InChIKeyBVPZMZWGONRCLQ-UHFFFAOYSA-N
XLogP2.85
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'-oxospiro[1,2-dihydroindene-3,1'-cyclopentane]-5-yl) trifluoromethanesulfonate?
The IUPAC name of (2'-oxospiro[1,2-dihydroindene-3,1'-cyclopentane]-5-yl) trifluoromethanesulfonate (CID 166172229) is (2'-oxospiro[1,2-dihydroindene-3,1'-cyclopentane]-5-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2'-oxospiro[1,2-dihydroindene-3,1'-cyclopentane]-5-yl) trifluoromethanesulfonate?
The canonical SMILES for (2'-oxospiro[1,2-dihydroindene-3,1'-cyclopentane]-5-yl) trifluoromethanesulfonate is O=C1CCCC12CCc1ccc(OS(=O)(=O)C(F)(F)F)cc12.
What is the InChIKey of (2'-oxospiro[1,2-dihydroindene-3,1'-cyclopentane]-5-yl) trifluoromethanesulfonate?
The InChIKey is BVPZMZWGONRCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3O4S/c15-14(16,17)22(19,20)21-10-4-3-9-5-7-13(11(9)8-10)6-1-2-12(13)18/h3-4,8H,1-2,5-7H2.
What are the key properties of (2'-oxospiro[1,2-dihydroindene-3,1'-cyclopentane]-5-yl) trifluoromethanesulfonate?
(2'-oxospiro[1,2-dihydroindene-3,1'-cyclopentane]-5-yl) trifluoromethanesulfonate has a molecular weight of 334.32 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2'-oxospiro[1,2-dihydroindene-3,1'-cyclopentane]-5-yl) trifluoromethanesulfonate is sourced from PubChem (CID 166172229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).