(1,3-dihydroxy-4,5,5a,7a-tetrahydrocyclobuta[e]isoindol-2-yl) trifluoromethanesulfonate

C11H10F3NO5S — CID 54471514

IUPAC(1,3-dihydroxy-4,5,5a,7a-tetrahydrocyclobuta[e]isoindol-2-yl) trifluoromethanesulfonate
SMILESO=S(=O)(On1c(O)c2c(c1O)C1C=CC1CC2)C(F)(F)F
InChIInChI=1S/C11H10F3NO5S/c12-11(13,14)21(18,19)20-15-9(16)7-4-2-5-1-3-6(5)8(7)10(15)17/h1,3,5-6,16-17H,2,4H2
InChIKeyXIRSUUKRPGANGZ-UHFFFAOYSA-N
MW325.26 g/mol
LogP1.39
Rot. Bonds2

About (1,3-dihydroxy-4,5,5a,7a-tetrahydrocyclobuta[e]isoindol-2-yl) trifluoromethanesulfonate

(1,3-dihydroxy-4,5,5a,7a-tetrahydrocyclobuta[e]isoindol-2-yl) trifluoromethanesulfonate (PubChem CID 54471514) has the molecular formula C11H10F3NO5S and a molecular weight of 325.26 g/mol. Its IUPAC name is (1,3-dihydroxy-4,5,5a,7a-tetrahydrocyclobuta[e]isoindol-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1,3-dihydroxy-4,5,5a,7a-tetrahydrocyclobuta[e]isoindol-2-yl) trifluoromethanesulfonate
PubChem CID54471514
Molecular FormulaC11H10F3NO5S
Molecular Weight325.26 g/mol
Exact Mass325.02
IUPAC Name(1,3-dihydroxy-4,5,5a,7a-tetrahydrocyclobuta[e]isoindol-2-yl) trifluoromethanesulfonate
SMILESO=S(=O)(On1c(O)c2c(c1O)C1C=CC1CC2)C(F)(F)F
InChIInChI=1S/C11H10F3NO5S/c12-11(13,14)21(18,19)20-15-9(16)7-4-2-5-1-3-6(5)8(7)10(15)17/h1,3,5-6,16-17H,2,4H2
InChIKeyXIRSUUKRPGANGZ-UHFFFAOYSA-N
XLogP1.39
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.26
LogP ≤ 51.39
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

(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) trifluoromethanesulfonate
CID 53639739
(1,3-dihydroxy-4-prop-1-enyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-2-yl) trifluoromethanesulfonate
CID 53790706
(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-diethyl-1,3-dihydroxy-5,6-dihydro-4H-cyclopenta[c]pyrrol-2-yl) trifluoromethanesulfonate
CID 54035957
(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate
CID 90748392
(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
[3,5,9,11-Tetrahydroxy-10-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 90828968
(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 90878464
4-(Trifluoromethylsulfanyloxy)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 91008147
[10-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctylsulfonyloxy)-3,5,9,11-tetrahydroxy-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 91045756
[2,5-Dihydroxy-3-methyl-4-(1-phenylpropyl)pyrrol-1-yl] trifluoromethanesulfonate
CID 91072060

Frequently Asked Questions

What is the IUPAC name of (1,3-dihydroxy-4,5,5a,7a-tetrahydrocyclobuta[e]isoindol-2-yl) trifluoromethanesulfonate?
The IUPAC name of (1,3-dihydroxy-4,5,5a,7a-tetrahydrocyclobuta[e]isoindol-2-yl) trifluoromethanesulfonate (CID 54471514) is (1,3-dihydroxy-4,5,5a,7a-tetrahydrocyclobuta[e]isoindol-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1,3-dihydroxy-4,5,5a,7a-tetrahydrocyclobuta[e]isoindol-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (1,3-dihydroxy-4,5,5a,7a-tetrahydrocyclobuta[e]isoindol-2-yl) trifluoromethanesulfonate is O=S(=O)(On1c(O)c2c(c1O)C1C=CC1CC2)C(F)(F)F.
What is the InChIKey of (1,3-dihydroxy-4,5,5a,7a-tetrahydrocyclobuta[e]isoindol-2-yl) trifluoromethanesulfonate?
The InChIKey is XIRSUUKRPGANGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO5S/c12-11(13,14)21(18,19)20-15-9(16)7-4-2-5-1-3-6(5)8(7)10(15)17/h1,3,5-6,16-17H,2,4H2.
What are the key properties of (1,3-dihydroxy-4,5,5a,7a-tetrahydrocyclobuta[e]isoindol-2-yl) trifluoromethanesulfonate?
(1,3-dihydroxy-4,5,5a,7a-tetrahydrocyclobuta[e]isoindol-2-yl) trifluoromethanesulfonate has a molecular weight of 325.26 g/mol, XLogP of 1.39, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dihydroxy-4,5,5a,7a-tetrahydrocyclobuta[e]isoindol-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 54471514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).