(7-prop-1-en-2-ylspiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl) trifluoromethanesulfonate

C17H19F3O3S — CID 144594148

IUPAC(7-prop-1-en-2-ylspiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl) trifluoromethanesulfonate
SMILESC=C(C)c1ccc(OS(=O)(=O)C(F)(F)F)c2c1CCC21CCCC1
InChIInChI=1S/C17H19F3O3S/c1-11(2)12-5-6-14(23-24(21,22)17(18,19)20)15-13(12)7-10-16(15)8-3-4-9-16/h5-6H,1,3-4,7-10H2,2H3
InChIKeyCIXOFXWJYRKCMF-UHFFFAOYSA-N
MW360.40 g/mol
LogP4.71
Rot. Bonds3

About (7-prop-1-en-2-ylspiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl) trifluoromethanesulfonate

(7-prop-1-en-2-ylspiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl) trifluoromethanesulfonate (PubChem CID 144594148) has the molecular formula C17H19F3O3S and a molecular weight of 360.40 g/mol. Its IUPAC name is (7-prop-1-en-2-ylspiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(7-prop-1-en-2-ylspiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl) trifluoromethanesulfonate
PubChem CID144594148
Molecular FormulaC17H19F3O3S
Molecular Weight360.40 g/mol
Exact Mass360.10
IUPAC Name(7-prop-1-en-2-ylspiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl) trifluoromethanesulfonate
SMILESC=C(C)c1ccc(OS(=O)(=O)C(F)(F)F)c2c1CCC21CCCC1
InChIInChI=1S/C17H19F3O3S/c1-11(2)12-5-6-14(23-24(21,22)17(18,19)20)15-13(12)7-10-16(15)8-3-4-9-16/h5-6H,1,3-4,7-10H2,2H3
InChIKeyCIXOFXWJYRKCMF-UHFFFAOYSA-N
XLogP4.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 54.71
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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Related Compounds

(7-methyl-2,3-dihydro-1H-inden-4-yl) trifluoromethanesulfonate
CID 88936828
1-(7-methylspiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl)ethanone
CID 118314357
(4-methyl-2,3-dihydro-1H-inden-5-yl) trifluoromethanesulfonate
CID 143804560
4-methoxy-7-methylspiro[1,2-dihydroindene-3,1'-cyclopentane]
CID 144594164
7-ethyl-4-methoxyspiro[1,2-dihydroindene-3,1'-cyclopentane]
CID 123748648
(4-chloro-2,3-dihydro-1H-inden-5-yl) trifluoromethanesulfonate
CID 59606733
(2,6,6-trimethylcyclohexen-1-yl) trifluoromethanesulfonate
CID 11043899
(7-iodospiro[1,3-dihydroindene-2,1'-cyclopropane]-4-yl) trifluoromethanesulfonate
CID 90137415
[6-methyl-2-[6-methyl-3-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl] trifluoromethanesulfonate
CID 11092040
methyl 7,7-dimethyl-2-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-naphthalene-1-carboxylate
CID 130239687
[1-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
CID 162403251
ethane;(2-methylphenyl) trifluoromethanesulfonate
CID 91178585

Frequently Asked Questions

What is the IUPAC name of (7-prop-1-en-2-ylspiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl) trifluoromethanesulfonate?
The IUPAC name of (7-prop-1-en-2-ylspiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl) trifluoromethanesulfonate (CID 144594148) is (7-prop-1-en-2-ylspiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (7-prop-1-en-2-ylspiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (7-prop-1-en-2-ylspiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl) trifluoromethanesulfonate is C=C(C)c1ccc(OS(=O)(=O)C(F)(F)F)c2c1CCC21CCCC1.
What is the InChIKey of (7-prop-1-en-2-ylspiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl) trifluoromethanesulfonate?
The InChIKey is CIXOFXWJYRKCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3O3S/c1-11(2)12-5-6-14(23-24(21,22)17(18,19)20)15-13(12)7-10-16(15)8-3-4-9-16/h5-6H,1,3-4,7-10H2,2H3.
What are the key properties of (7-prop-1-en-2-ylspiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl) trifluoromethanesulfonate?
(7-prop-1-en-2-ylspiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl) trifluoromethanesulfonate has a molecular weight of 360.40 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-prop-1-en-2-ylspiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 144594148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).