[(3S,6S)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate

C7H9F3O6S — CID 118669106

IUPAC[(3S,6S)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate
SMILESO=S(=O)(O[C@H]1COC2C1OC[C@@H]2O)C(F)(F)F
InChIInChI=1S/C7H9F3O6S/c8-7(9,10)17(12,13)16-4-2-15-5-3(11)1-14-6(4)5/h3-6,11H,1-2H2/t3-,4-,5?,6?/m0/s1
InChIKeyBDHPOPURGCILOB-LRUBVUKESA-N
MW278.20 g/mol
LogP-0.62
Rot. Bonds2

About [(3S,6S)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate

[(3S,6S)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate (PubChem CID 118669106) has the molecular formula C7H9F3O6S and a molecular weight of 278.20 g/mol. Its IUPAC name is [(3S,6S)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3S,6S)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate
PubChem CID118669106
Molecular FormulaC7H9F3O6S
Molecular Weight278.20 g/mol
Exact Mass278.01
IUPAC Name[(3S,6S)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate
SMILESO=S(=O)(O[C@H]1COC2C1OC[C@@H]2O)C(F)(F)F
InChIInChI=1S/C7H9F3O6S/c8-7(9,10)17(12,13)16-4-2-15-5-3(11)1-14-6(4)5/h3-6,11H,1-2H2/t3-,4-,5?,6?/m0/s1
InChIKeyBDHPOPURGCILOB-LRUBVUKESA-N
XLogP-0.62
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.20
LogP ≤ 5-0.62
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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Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate?
The IUPAC name of [(3S,6S)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate (CID 118669106) is [(3S,6S)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3S,6S)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3S,6S)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate is O=S(=O)(O[C@H]1COC2C1OC[C@@H]2O)C(F)(F)F.
What is the InChIKey of [(3S,6S)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate?
The InChIKey is BDHPOPURGCILOB-LRUBVUKESA-N. The full InChI is InChI=1S/C7H9F3O6S/c8-7(9,10)17(12,13)16-4-2-15-5-3(11)1-14-6(4)5/h3-6,11H,1-2H2/t3-,4-,5?,6?/m0/s1.
What are the key properties of [(3S,6S)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate?
[(3S,6S)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate has a molecular weight of 278.20 g/mol, XLogP of -0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate is sourced from PubChem (CID 118669106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).