7-fluoro-2-methyl-2,3-dihydro-1-benzofuran-4-ol;(7-fluoro-2-methyl-2,3-dihydro-1-benzofuran-4-yl) trifluoromethanesulfonate

C19H17F5O6S — CID 159850239

IUPAC7-fluoro-2-methyl-2,3-dihydro-1-benzofuran-4-ol;(7-fluoro-2-methyl-2,3-dihydro-1-benzofuran-4-yl) trifluoromethanesulfonate
SMILESCC1Cc2c(O)ccc(F)c2O1.CC1Cc2c(OS(=O)(=O)C(F)(F)F)ccc(F)c2O1
InChIInChI=1S/C10H8F4O4S.C9H9FO2/c1-5-4-6-8(3-2-7(11)9(6)17-5)18-19(15,16)10(12,13)14;1-5-4-6-8(11)3-2-7(10)9(6)12-5/h2-3,5H,4H2,1H3;2-3,5,11H,4H2,1H3
InChIKeyNPVKPIQRWVRXCE-UHFFFAOYSA-N
MW468.40 g/mol
LogP4.23
Rot. Bonds2

About 7-fluoro-2-methyl-2,3-dihydro-1-benzofuran-4-ol;(7-fluoro-2-methyl-2,3-dihydro-1-benzofuran-4-yl) trifluoromethanesulfonate

7-fluoro-2-methyl-2,3-dihydro-1-benzofuran-4-ol;(7-fluoro-2-methyl-2,3-dihydro-1-benzofuran-4-yl) trifluoromethanesulfonate (PubChem CID 159850239) has the molecular formula C19H17F5O6S and a molecular weight of 468.40 g/mol. Its IUPAC name is 7-fluoro-2-methyl-2,3-dihydro-1-benzofuran-4-ol;(7-fluoro-2-methyl-2,3-dihydro-1-benzofuran-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name7-fluoro-2-methyl-2,3-dihydro-1-benzofuran-4-ol;(7-fluoro-2-methyl-2,3-dihydro-1-benzofuran-4-yl) trifluoromethanesulfonate
PubChem CID159850239
Molecular FormulaC19H17F5O6S
Molecular Weight468.40 g/mol
Exact Mass468.07
IUPAC Name7-fluoro-2-methyl-2,3-dihydro-1-benzofuran-4-ol;(7-fluoro-2-methyl-2,3-dihydro-1-benzofuran-4-yl) trifluoromethanesulfonate
SMILESCC1Cc2c(O)ccc(F)c2O1.CC1Cc2c(OS(=O)(=O)C(F)(F)F)ccc(F)c2O1
InChIInChI=1S/C10H8F4O4S.C9H9FO2/c1-5-4-6-8(3-2-7(11)9(6)17-5)18-19(15,16)10(12,13)14;1-5-4-6-8(11)3-2-7(10)9(6)12-5/h2-3,5H,4H2,1H3;2-3,5,11H,4H2,1H3
InChIKeyNPVKPIQRWVRXCE-UHFFFAOYSA-N
XLogP4.23
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.40
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(2-methyl-2,3-dihydro-1-benzofuran-4-yl) trifluoromethanesulfonate
CID 87222818
[(3R)-3-(dipropylamino)-8-fluoro-3,4-dihydro-2H-chromen-5-yl] trifluoromethanesulfonate
CID 22853674
(2-ethyl-2,3-dihydro-1-benzofuran-4-yl) trifluoromethanesulfonate
CID 87222834
(7-methyl-2,3-dihydro-1H-inden-4-yl) trifluoromethanesulfonate
CID 88936828
(4,5-dimethyl-7-oxo-6,8-dihydro-5H-naphthalen-1-yl) trifluoromethanesulfonate
CID 144634302
ethane;(3-methyl-1-oxo-2,2a,7,7a-tetrahydrocyclobuta[a]inden-6-yl) trifluoromethanesulfonate
CID 144634367
[1-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
CID 162403251
2-fluoro-4-methoxyphenol;(2-fluoro-4-methoxyphenyl) trifluoromethanesulfonate
CID 86589678
(7,8-difluoro-1-methylnaphthalen-2-yl) trifluoromethanesulfonate
CID 58151902
(4-methyl-2,3-dihydro-1H-inden-5-yl) trifluoromethanesulfonate
CID 143804560
[(2S,4R)-2,4-dimethyl-3,4-dihydro-2H-pyran-6-yl] trifluoromethanesulfonate
CID 134888410
[(2R,6S)-2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate
CID 150642759

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-methyl-2,3-dihydro-1-benzofuran-4-ol;(7-fluoro-2-methyl-2,3-dihydro-1-benzofuran-4-yl) trifluoromethanesulfonate?
The IUPAC name of 7-fluoro-2-methyl-2,3-dihydro-1-benzofuran-4-ol;(7-fluoro-2-methyl-2,3-dihydro-1-benzofuran-4-yl) trifluoromethanesulfonate (CID 159850239) is 7-fluoro-2-methyl-2,3-dihydro-1-benzofuran-4-ol;(7-fluoro-2-methyl-2,3-dihydro-1-benzofuran-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for 7-fluoro-2-methyl-2,3-dihydro-1-benzofuran-4-ol;(7-fluoro-2-methyl-2,3-dihydro-1-benzofuran-4-yl) trifluoromethanesulfonate?
The canonical SMILES for 7-fluoro-2-methyl-2,3-dihydro-1-benzofuran-4-ol;(7-fluoro-2-methyl-2,3-dihydro-1-benzofuran-4-yl) trifluoromethanesulfonate is CC1Cc2c(O)ccc(F)c2O1.CC1Cc2c(OS(=O)(=O)C(F)(F)F)ccc(F)c2O1.
What is the InChIKey of 7-fluoro-2-methyl-2,3-dihydro-1-benzofuran-4-ol;(7-fluoro-2-methyl-2,3-dihydro-1-benzofuran-4-yl) trifluoromethanesulfonate?
The InChIKey is NPVKPIQRWVRXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F4O4S.C9H9FO2/c1-5-4-6-8(3-2-7(11)9(6)17-5)18-19(15,16)10(12,13)14;1-5-4-6-8(11)3-2-7(10)9(6)12-5/h2-3,5H,4H2,1H3;2-3,5,11H,4H2,1H3.
What are the key properties of 7-fluoro-2-methyl-2,3-dihydro-1-benzofuran-4-ol;(7-fluoro-2-methyl-2,3-dihydro-1-benzofuran-4-yl) trifluoromethanesulfonate?
7-fluoro-2-methyl-2,3-dihydro-1-benzofuran-4-ol;(7-fluoro-2-methyl-2,3-dihydro-1-benzofuran-4-yl) trifluoromethanesulfonate has a molecular weight of 468.40 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-methyl-2,3-dihydro-1-benzofuran-4-ol;(7-fluoro-2-methyl-2,3-dihydro-1-benzofuran-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 159850239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).