(1,3-dihydroxy-4,7-dihydroisoindol-2-yl) trifluoromethanesulfonate

C9H8F3NO5S — CID 123604101

IUPAC(1,3-dihydroxy-4,7-dihydroisoindol-2-yl) trifluoromethanesulfonate
SMILESO=S(=O)(On1c(O)c2c(c1O)CC=CC2)C(F)(F)F
InChIInChI=1S/C9H8F3NO5S/c10-9(11,12)19(16,17)18-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-2,14-15H,3-4H2
InChIKeyOHGDXPXDHPDWPM-UHFFFAOYSA-N
MW299.23 g/mol
LogP0.83
Rot. Bonds2

About (1,3-dihydroxy-4,7-dihydroisoindol-2-yl) trifluoromethanesulfonate

(1,3-dihydroxy-4,7-dihydroisoindol-2-yl) trifluoromethanesulfonate (PubChem CID 123604101) has the molecular formula C9H8F3NO5S and a molecular weight of 299.23 g/mol. Its IUPAC name is (1,3-dihydroxy-4,7-dihydroisoindol-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1,3-dihydroxy-4,7-dihydroisoindol-2-yl) trifluoromethanesulfonate
PubChem CID123604101
Molecular FormulaC9H8F3NO5S
Molecular Weight299.23 g/mol
Exact Mass299.01
IUPAC Name(1,3-dihydroxy-4,7-dihydroisoindol-2-yl) trifluoromethanesulfonate
SMILESO=S(=O)(On1c(O)c2c(c1O)CC=CC2)C(F)(F)F
InChIInChI=1S/C9H8F3NO5S/c10-9(11,12)19(16,17)18-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-2,14-15H,3-4H2
InChIKeyOHGDXPXDHPDWPM-UHFFFAOYSA-N
XLogP0.83
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.23
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(Trichloromethylsulfanyl)-4,7-dihydroisoindole-1,3-diol
CID 54508359
(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) trifluoromethanesulfonate
CID 53639739
2-(1,2-Dichloro-1,2,2-trifluoroethyl)sulfanyl-4,5-dihydroisoindole-1,3-diol
CID 53726618
(1,3-dihydroxy-4-prop-1-enyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-2-yl) trifluoromethanesulfonate
CID 53790706
(1,3-Dihydroxy-4,7-dihydro-4,7-epoxyisoindol-2-yl) trifluoromethanesulfonate
CID 53921974
(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 54019548
(4,6-Dihydroxy-3-prop-1-enyl-1,3-dihydrofuro[3,4-c]pyrrol-5-yl) trifluoromethanesulfonate
CID 54052287
2-(1,1,2-Trichloro-2,2-difluoroethyl)sulfanyl-4,5-dihydroisoindole-1,3-diol
CID 54345382
(1,3-Dihydroxy-4,5,5a,7a-tetrahydrocyclobuta[e]isoindol-2-yl) trifluoromethanesulfonate
CID 54471514
(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1,2,2-tetrafluorobut-3-ene-1-sulfonate
CID 90762748
(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl) 1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate
CID 90800565
(2,5-Dihydroxy-3,4-diphenylpyrrol-1-yl) trifluoromethanesulfonate
CID 90835816

Frequently Asked Questions

What is the IUPAC name of (1,3-dihydroxy-4,7-dihydroisoindol-2-yl) trifluoromethanesulfonate?
The IUPAC name of (1,3-dihydroxy-4,7-dihydroisoindol-2-yl) trifluoromethanesulfonate (CID 123604101) is (1,3-dihydroxy-4,7-dihydroisoindol-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1,3-dihydroxy-4,7-dihydroisoindol-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (1,3-dihydroxy-4,7-dihydroisoindol-2-yl) trifluoromethanesulfonate is O=S(=O)(On1c(O)c2c(c1O)CC=CC2)C(F)(F)F.
What is the InChIKey of (1,3-dihydroxy-4,7-dihydroisoindol-2-yl) trifluoromethanesulfonate?
The InChIKey is OHGDXPXDHPDWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO5S/c10-9(11,12)19(16,17)18-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-2,14-15H,3-4H2.
What are the key properties of (1,3-dihydroxy-4,7-dihydroisoindol-2-yl) trifluoromethanesulfonate?
(1,3-dihydroxy-4,7-dihydroisoindol-2-yl) trifluoromethanesulfonate has a molecular weight of 299.23 g/mol, XLogP of 0.83, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dihydroxy-4,7-dihydroisoindol-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 123604101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).