[(1R,2R,3R,4R,5R)-4-azido-2-fluoro-6,8-dioxabicyclo[3.2.1]octan-3-yl] methanesulfonate

C7H10FN3O5S — CID 46223400

IUPAC[(1R,2R,3R,4R,5R)-4-azido-2-fluoro-6,8-dioxabicyclo[3.2.1]octan-3-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@H]1[C@H](F)[C@H]2CO[C@H](O2)[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C7H10FN3O5S/c1-17(12,13)16-6-4(8)3-2-14-7(15-3)5(6)10-11-9/h3-7H,2H2,1H3/t3-,4-,5-,6+,7-/m1/s1
InChIKeyNJRWEWDKLPUHGU-BNWJMWRWSA-N
MW267.24 g/mol
LogP0.10
Rot. Bonds3

About [(1R,2R,3R,4R,5R)-4-azido-2-fluoro-6,8-dioxabicyclo[3.2.1]octan-3-yl] methanesulfonate

[(1R,2R,3R,4R,5R)-4-azido-2-fluoro-6,8-dioxabicyclo[3.2.1]octan-3-yl] methanesulfonate (PubChem CID 46223400) has the molecular formula C7H10FN3O5S and a molecular weight of 267.24 g/mol. Its IUPAC name is [(1R,2R,3R,4R,5R)-4-azido-2-fluoro-6,8-dioxabicyclo[3.2.1]octan-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(1R,2R,3R,4R,5R)-4-azido-2-fluoro-6,8-dioxabicyclo[3.2.1]octan-3-yl] methanesulfonate
PubChem CID46223400
Molecular FormulaC7H10FN3O5S
Molecular Weight267.24 g/mol
Exact Mass267.03
IUPAC Name[(1R,2R,3R,4R,5R)-4-azido-2-fluoro-6,8-dioxabicyclo[3.2.1]octan-3-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@H]1[C@H](F)[C@H]2CO[C@H](O2)[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C7H10FN3O5S/c1-17(12,13)16-6-4(8)3-2-14-7(15-3)5(6)10-11-9/h3-7H,2H2,1H3/t3-,4-,5-,6+,7-/m1/s1
InChIKeyNJRWEWDKLPUHGU-BNWJMWRWSA-N
XLogP0.10
TPSA110.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,3R,4R,5R)-4-azido-2,3-dimethoxy-6,8-dioxabicyclo[3.2.1]octane
CID 140547975
[(1S,2R,3S,4S,5R)-2-azido-3-fluoro-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate
CID 46223635
(4-azido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl) acetate
CID 12904933
(1R,2S,4S)-4-azido-2,3-dibutoxy-6,8-dioxabicyclo[3.2.1]octane
CID 71179724
(1R,2S,4S,5R)-5-azido-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
CID 6613207
(1R,2S,3R,4R,5R)-4-azido-2-[tert-butyl(dimethyl)silyl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 156777454
(2S,3R,5R)-4-azido-2-[(E)-prop-1-enyl]-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 89316050
[(1S,2S,4S)-4-azido-2-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate
CID 71180018
[(1R,2S,3R,4R,5R)-4-azido-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] 2-chloroacetate
CID 10491818
[(1R,2S,3R,4R,5R)-4-azido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate
CID 10517670
(1S,2S,5R)-4-azido-2-(2-methylprop-2-enyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 10059542
(1R,2S,3R,4S,5R)-4-azido-2-(4-methoxyphenoxy)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 71150297

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4R,5R)-4-azido-2-fluoro-6,8-dioxabicyclo[3.2.1]octan-3-yl] methanesulfonate?
The IUPAC name of [(1R,2R,3R,4R,5R)-4-azido-2-fluoro-6,8-dioxabicyclo[3.2.1]octan-3-yl] methanesulfonate (CID 46223400) is [(1R,2R,3R,4R,5R)-4-azido-2-fluoro-6,8-dioxabicyclo[3.2.1]octan-3-yl] methanesulfonate.
What is the SMILES notation for [(1R,2R,3R,4R,5R)-4-azido-2-fluoro-6,8-dioxabicyclo[3.2.1]octan-3-yl] methanesulfonate?
The canonical SMILES for [(1R,2R,3R,4R,5R)-4-azido-2-fluoro-6,8-dioxabicyclo[3.2.1]octan-3-yl] methanesulfonate is CS(=O)(=O)O[C@H]1[C@H](F)[C@H]2CO[C@H](O2)[C@@H]1N=[N+]=[N-].
What is the InChIKey of [(1R,2R,3R,4R,5R)-4-azido-2-fluoro-6,8-dioxabicyclo[3.2.1]octan-3-yl] methanesulfonate?
The InChIKey is NJRWEWDKLPUHGU-BNWJMWRWSA-N. The full InChI is InChI=1S/C7H10FN3O5S/c1-17(12,13)16-6-4(8)3-2-14-7(15-3)5(6)10-11-9/h3-7H,2H2,1H3/t3-,4-,5-,6+,7-/m1/s1.
What are the key properties of [(1R,2R,3R,4R,5R)-4-azido-2-fluoro-6,8-dioxabicyclo[3.2.1]octan-3-yl] methanesulfonate?
[(1R,2R,3R,4R,5R)-4-azido-2-fluoro-6,8-dioxabicyclo[3.2.1]octan-3-yl] methanesulfonate has a molecular weight of 267.24 g/mol, XLogP of 0.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,4R,5R)-4-azido-2-fluoro-6,8-dioxabicyclo[3.2.1]octan-3-yl] methanesulfonate is sourced from PubChem (CID 46223400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).