[(3R,3aR,6R,6aS)-3-(5-fluoro-2-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate

C13H11F4NO8S — CID 86718458

IUPAC[(3R,3aR,6R,6aS)-3-(5-fluoro-2-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate
SMILESO=[N+]([O-])c1ccc(F)cc1O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H11F4NO8S/c14-6-1-2-7(18(19)20)8(3-6)25-9-4-23-12-10(5-24-11(9)12)26-27(21,22)13(15,16)17/h1-3,9-12H,4-5H2/t9-,10-,11-,12-/m1/s1
InChIKeyXIPUQRHVCCKYAO-DDHJBXDOSA-N
MW417.29 g/mol
LogP1.51
Rot. Bonds5

About [(3R,3aR,6R,6aS)-3-(5-fluoro-2-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate

[(3R,3aR,6R,6aS)-3-(5-fluoro-2-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate (PubChem CID 86718458) has the molecular formula C13H11F4NO8S and a molecular weight of 417.29 g/mol. Its IUPAC name is [(3R,3aR,6R,6aS)-3-(5-fluoro-2-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3R,3aR,6R,6aS)-3-(5-fluoro-2-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate
PubChem CID86718458
Molecular FormulaC13H11F4NO8S
Molecular Weight417.29 g/mol
Exact Mass417.01
IUPAC Name[(3R,3aR,6R,6aS)-3-(5-fluoro-2-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate
SMILESO=[N+]([O-])c1ccc(F)cc1O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H11F4NO8S/c14-6-1-2-7(18(19)20)8(3-6)25-9-4-23-12-10(5-24-11(9)12)26-27(21,22)13(15,16)17/h1-3,9-12H,4-5H2/t9-,10-,11-,12-/m1/s1
InChIKeyXIPUQRHVCCKYAO-DDHJBXDOSA-N
XLogP1.51
TPSA114.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.29
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(3R,3aR,6S,6aS)-6-fluoro-3-(5-fluoro-2-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 86718464
(3aR,6R)-6-(5-fluoro-2-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 129116227
3-(5-fluoro-2-nitrophenoxy)-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-6-one
CID 129117078
[(3R,3aR,6R,6aS)-3-[(3-nitro-2-pyridinyl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate
CID 118498476
(3R,3aR,6R,6aS)-3-(5-fluoro-2-nitrophenoxy)-6-methyl-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-ol
CID 86718462
4-(5-fluoro-2-nitrophenoxy)cyclopentane-1,2-diol
CID 76781849
2-(3-bromocyclobutyl)oxy-4-fluoro-1-nitrobenzene
CID 66343806
4-fluoro-2-(2-methylcyclohexyl)oxy-1-nitrobenzene
CID 67386160
[(3S,6S)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate
CID 118669106
2-(3,4-dimethoxycyclopentyl)oxy-4-fluoro-1-nitrobenzene
CID 76781895
(3S,6R)-3-(5-fluoro-2-nitrophenoxy)-6-methoxy-3,6-dihydro-2H-pyran
CID 140791687
1-[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(5-fluoro-2-nitrophenoxy)pyrrolidin-1-yl]ethanone
CID 140791686

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6R,6aS)-3-(5-fluoro-2-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate?
The IUPAC name of [(3R,3aR,6R,6aS)-3-(5-fluoro-2-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate (CID 86718458) is [(3R,3aR,6R,6aS)-3-(5-fluoro-2-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3R,3aR,6R,6aS)-3-(5-fluoro-2-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3R,3aR,6R,6aS)-3-(5-fluoro-2-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate is O=[N+]([O-])c1ccc(F)cc1O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(3R,3aR,6R,6aS)-3-(5-fluoro-2-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate?
The InChIKey is XIPUQRHVCCKYAO-DDHJBXDOSA-N. The full InChI is InChI=1S/C13H11F4NO8S/c14-6-1-2-7(18(19)20)8(3-6)25-9-4-23-12-10(5-24-11(9)12)26-27(21,22)13(15,16)17/h1-3,9-12H,4-5H2/t9-,10-,11-,12-/m1/s1.
What are the key properties of [(3R,3aR,6R,6aS)-3-(5-fluoro-2-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate?
[(3R,3aR,6R,6aS)-3-(5-fluoro-2-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate has a molecular weight of 417.29 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,6R,6aS)-3-(5-fluoro-2-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate is sourced from PubChem (CID 86718458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).