(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl) trifluoromethanesulfonate

C9H10F3NO5S — CID 123837008

IUPAC(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl) trifluoromethanesulfonate
SMILESO=S(=O)(On1c(O)c2c(c1O)CCCC2)C(F)(F)F
InChIInChI=1S/C9H10F3NO5S/c10-9(11,12)19(16,17)18-13-7(14)5-3-1-2-4-6(5)8(13)15/h14-15H,1-4H2
InChIKeyJWUBLOPVBMOBLZ-UHFFFAOYSA-N
MW301.24 g/mol
LogP1.06
Rot. Bonds2

About (1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl) trifluoromethanesulfonate

(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl) trifluoromethanesulfonate (PubChem CID 123837008) has the molecular formula C9H10F3NO5S and a molecular weight of 301.24 g/mol. Its IUPAC name is (1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl) trifluoromethanesulfonate
PubChem CID123837008
Molecular FormulaC9H10F3NO5S
Molecular Weight301.24 g/mol
Exact Mass301.02
IUPAC Name(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl) trifluoromethanesulfonate
SMILESO=S(=O)(On1c(O)c2c(c1O)CCCC2)C(F)(F)F
InChIInChI=1S/C9H10F3NO5S/c10-9(11,12)19(16,17)18-13-7(14)5-3-1-2-4-6(5)8(13)15/h14-15H,1-4H2
InChIKeyJWUBLOPVBMOBLZ-UHFFFAOYSA-N
XLogP1.06
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.24
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl) trifluoromethanesulfonate?
The IUPAC name of (1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl) trifluoromethanesulfonate (CID 123837008) is (1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl) trifluoromethanesulfonate is O=S(=O)(On1c(O)c2c(c1O)CCCC2)C(F)(F)F.
What is the InChIKey of (1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl) trifluoromethanesulfonate?
The InChIKey is JWUBLOPVBMOBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO5S/c10-9(11,12)19(16,17)18-13-7(14)5-3-1-2-4-6(5)8(13)15/h14-15H,1-4H2.
What are the key properties of (1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl) trifluoromethanesulfonate?
(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl) trifluoromethanesulfonate has a molecular weight of 301.24 g/mol, XLogP of 1.06, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 123837008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).