(4-methyl-2,3-dihydro-1H-inden-5-yl) trifluoromethanesulfonate

C11H11F3O3S — CID 143804560

IUPAC(4-methyl-2,3-dihydro-1H-inden-5-yl) trifluoromethanesulfonate
SMILESCc1c(OS(=O)(=O)C(F)(F)F)ccc2c1CCC2
InChIInChI=1S/C11H11F3O3S/c1-7-9-4-2-3-8(9)5-6-10(7)17-18(15,16)11(12,13)14/h5-6H,2-4H2,1H3
InChIKeySHTGOEAVZYDHIH-UHFFFAOYSA-N
MW280.27 g/mol
LogP2.71
Rot. Bonds2

About (4-methyl-2,3-dihydro-1H-inden-5-yl) trifluoromethanesulfonate

(4-methyl-2,3-dihydro-1H-inden-5-yl) trifluoromethanesulfonate (PubChem CID 143804560) has the molecular formula C11H11F3O3S and a molecular weight of 280.27 g/mol. Its IUPAC name is (4-methyl-2,3-dihydro-1H-inden-5-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-methyl-2,3-dihydro-1H-inden-5-yl) trifluoromethanesulfonate
PubChem CID143804560
Molecular FormulaC11H11F3O3S
Molecular Weight280.27 g/mol
Exact Mass280.04
IUPAC Name(4-methyl-2,3-dihydro-1H-inden-5-yl) trifluoromethanesulfonate
SMILESCc1c(OS(=O)(=O)C(F)(F)F)ccc2c1CCC2
InChIInChI=1S/C11H11F3O3S/c1-7-9-4-2-3-8(9)5-6-10(7)17-18(15,16)11(12,13)14/h5-6H,2-4H2,1H3
InChIKeySHTGOEAVZYDHIH-UHFFFAOYSA-N
XLogP2.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 52.71
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

(4-chloro-2,3-dihydro-1H-inden-5-yl) trifluoromethanesulfonate
CID 59606733
(7-methyl-2,3-dihydro-1H-inden-4-yl) trifluoromethanesulfonate
CID 88936828
[1-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
CID 162403251
1-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 22993784
methyl 7,7-dimethyl-2-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-naphthalene-1-carboxylate
CID 130239687
(3-methoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl) trifluoromethanesulfonate
CID 155712357
(7,8-difluoro-1-methylnaphthalen-2-yl) trifluoromethanesulfonate
CID 58151902
(3-methoxy-2,6-dimethylphenyl) trifluoromethanesulfonate
CID 86674164
ethane;[8-methyl-3-(2,2,2-trifluoroacetyl)-2,4,5,6-tetrahydro-1H-3-benzazocin-7-yl] trifluoromethanesulfonate
CID 143422817
[6-methyl-2-[6-methyl-3-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl] trifluoromethanesulfonate
CID 11092040
(7-prop-1-en-2-ylspiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl) trifluoromethanesulfonate
CID 144594148
2-[3-(trifluoromethylsulfonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]acetic acid
CID 18770876

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2,3-dihydro-1H-inden-5-yl) trifluoromethanesulfonate?
The IUPAC name of (4-methyl-2,3-dihydro-1H-inden-5-yl) trifluoromethanesulfonate (CID 143804560) is (4-methyl-2,3-dihydro-1H-inden-5-yl) trifluoromethanesulfonate.
What is the SMILES notation for (4-methyl-2,3-dihydro-1H-inden-5-yl) trifluoromethanesulfonate?
The canonical SMILES for (4-methyl-2,3-dihydro-1H-inden-5-yl) trifluoromethanesulfonate is Cc1c(OS(=O)(=O)C(F)(F)F)ccc2c1CCC2.
What is the InChIKey of (4-methyl-2,3-dihydro-1H-inden-5-yl) trifluoromethanesulfonate?
The InChIKey is SHTGOEAVZYDHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O3S/c1-7-9-4-2-3-8(9)5-6-10(7)17-18(15,16)11(12,13)14/h5-6H,2-4H2,1H3.
What are the key properties of (4-methyl-2,3-dihydro-1H-inden-5-yl) trifluoromethanesulfonate?
(4-methyl-2,3-dihydro-1H-inden-5-yl) trifluoromethanesulfonate has a molecular weight of 280.27 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2,3-dihydro-1H-inden-5-yl) trifluoromethanesulfonate is sourced from PubChem (CID 143804560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).