3,4-dihydro-1H-isochromen-4-yl trifluoromethanesulfonate

C10H9F3O4S — CID 107149907

IUPAC3,4-dihydro-1H-isochromen-4-yl trifluoromethanesulfonate
SMILESO=S(=O)(OC1COCc2ccccc21)C(F)(F)F
InChIInChI=1S/C10H9F3O4S/c11-10(12,13)18(14,15)17-9-6-16-5-7-3-1-2-4-8(7)9/h1-4,9H,5-6H2
InChIKeyHROPPXLHBJNMJW-UHFFFAOYSA-N
MW282.24 g/mol
LogP2.12
Rot. Bonds2

About 3,4-dihydro-1H-isochromen-4-yl trifluoromethanesulfonate

3,4-dihydro-1H-isochromen-4-yl trifluoromethanesulfonate (PubChem CID 107149907) has the molecular formula C10H9F3O4S and a molecular weight of 282.24 g/mol. Its IUPAC name is 3,4-dihydro-1H-isochromen-4-yl trifluoromethanesulfonate.

Molecular Properties

Compound Name3,4-dihydro-1H-isochromen-4-yl trifluoromethanesulfonate
PubChem CID107149907
Molecular FormulaC10H9F3O4S
Molecular Weight282.24 g/mol
Exact Mass282.02
IUPAC Name3,4-dihydro-1H-isochromen-4-yl trifluoromethanesulfonate
SMILESO=S(=O)(OC1COCc2ccccc21)C(F)(F)F
InChIInChI=1S/C10H9F3O4S/c11-10(12,13)18(14,15)17-9-6-16-5-7-3-1-2-4-8(7)9/h1-4,9H,5-6H2
InChIKeyHROPPXLHBJNMJW-UHFFFAOYSA-N
XLogP2.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.24
LogP ≤ 52.12
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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Related Compounds

5-(trifluoromethylsulfonyloxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 154461651
1-(trifluoromethylsulfonyloxy)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylic acid
CID 158841095
3,4-dihydro-2H-chromen-2-yl trifluoromethanesulfonate
CID 19028100
1-(3,4-dihydro-1H-isochromen-4-yl)ethanone
CID 69140613
(2,5-dioxopyrrolidin-3-yl) trifluoromethanesulfonate;9H-fluorene
CID 159229263
4-(3,4-dihydro-1H-isochromen-4-ylamino)benzoic acid
CID 107148944
4,5,6,7-tetrahydro-1-benzothiophen-4-yl trifluoromethanesulfonate
CID 58779364
4-(3,4-dihydro-1H-isochromen-4-ylamino)butanoic acid
CID 107149158
2-(2,3-dihydro-1H-inden-1-yloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 129070332
3-(3,4-dihydro-1H-isochromen-4-ylamino)-4-methylbenzoic acid
CID 107149095
3-(3,4-dihydro-1H-isochromen-4-ylamino)propanamide
CID 107148972
1-(3,4-dihydro-1H-isochromen-4-yl)-2-methylpropan-1-ol
CID 107150366

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isochromen-4-yl trifluoromethanesulfonate?
The IUPAC name of 3,4-dihydro-1H-isochromen-4-yl trifluoromethanesulfonate (CID 107149907) is 3,4-dihydro-1H-isochromen-4-yl trifluoromethanesulfonate.
What is the SMILES notation for 3,4-dihydro-1H-isochromen-4-yl trifluoromethanesulfonate?
The canonical SMILES for 3,4-dihydro-1H-isochromen-4-yl trifluoromethanesulfonate is O=S(=O)(OC1COCc2ccccc21)C(F)(F)F.
What is the InChIKey of 3,4-dihydro-1H-isochromen-4-yl trifluoromethanesulfonate?
The InChIKey is HROPPXLHBJNMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O4S/c11-10(12,13)18(14,15)17-9-6-16-5-7-3-1-2-4-8(7)9/h1-4,9H,5-6H2.
What are the key properties of 3,4-dihydro-1H-isochromen-4-yl trifluoromethanesulfonate?
3,4-dihydro-1H-isochromen-4-yl trifluoromethanesulfonate has a molecular weight of 282.24 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isochromen-4-yl trifluoromethanesulfonate is sourced from PubChem (CID 107149907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).