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

C13H14FN3O5S — CID 46223635

IUPAC[(1S,2R,3S,4S,5R)-2-azido-3-fluoro-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2[C@@H]3OC[C@@H](O3)[C@@H](N=[N+]=[N-])[C@@H]2F)cc1
InChIInChI=1S/C13H14FN3O5S/c1-7-2-4-8(5-3-7)23(18,19)22-12-10(14)11(16-17-15)9-6-20-13(12)21-9/h2-5,9-13H,6H2,1H3/t9-,10+,11-,12-,13-/m1/s1
InChIKeyPCWSPLRCOCVOSP-NZEXEKPDSA-N
MW343.34 g/mol
LogP1.84
Rot. Bonds4

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

[(1S,2R,3S,4S,5R)-2-azido-3-fluoro-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate (PubChem CID 46223635) has the molecular formula C13H14FN3O5S and a molecular weight of 343.34 g/mol. Its IUPAC name is [(1S,2R,3S,4S,5R)-2-azido-3-fluoro-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1S,2R,3S,4S,5R)-2-azido-3-fluoro-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate
PubChem CID46223635
Molecular FormulaC13H14FN3O5S
Molecular Weight343.34 g/mol
Exact Mass343.06
IUPAC Name[(1S,2R,3S,4S,5R)-2-azido-3-fluoro-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2[C@@H]3OC[C@@H](O3)[C@@H](N=[N+]=[N-])[C@@H]2F)cc1
InChIInChI=1S/C13H14FN3O5S/c1-7-2-4-8(5-3-7)23(18,19)22-12-10(14)11(16-17-15)9-6-20-13(12)21-9/h2-5,9-13H,6H2,1H3/t9-,10+,11-,12-,13-/m1/s1
InChIKeyPCWSPLRCOCVOSP-NZEXEKPDSA-N
XLogP1.84
TPSA110.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 51.84
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'}

Analyze [(1S,2R,3S,4S,5R)-2-azido-3-fluoro-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

(3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl) 4-methylbenzenesulfonate
CID 562827
[(2S,4R,5R,6R)-3,7,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl] 4-methylbenzenesulfonate
CID 25082401
[(1R,2S,3S,4R,5R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] 4-methylbenzenesulfonate
CID 100980047
[(1S,2S,4R,5S)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] 4-methylbenzenesulfonate
CID 169440829
[(1R,2R,3R,4R,5R)-4-azido-2-fluoro-6,8-dioxabicyclo[3.2.1]octan-3-yl] methanesulfonate
CID 46223400
(2S,3S,4R,5R)-3-azido-5-methoxy-4-(4-methylphenyl)sulfonyloxyoxolane-2-carboxylic acid
CID 10832159
[(1S,2S,3R,4R,5R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-propan-2-ylazanium
CID 18390588
[(1S,2R,3R,4S,5R)-3-hydroxy-2-(propan-2-ylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate
CID 19181334
[(1R,4S,6R,9S)-12-(4-methylphenyl)sulfonyloxy-5-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-dienyl] 4-methylbenzenesulfonate
CID 14063927
N-[(1S,3R,4S,5R)-3-azido-6,8-dioxabicyclo[3.2.1]octan-4-yl]-4-methylbenzenesulfonamide
CID 45100745
[(3R,4R)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 13407996
[(2R,3S,4R,5S)-4-azido-2-[tert-butyl(dimethyl)silyl]oxy-5-(diethoxyphosphorylmethyl)oxolan-3-yl] 4-methylbenzenesulfonate
CID 10769270

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4S,5R)-2-azido-3-fluoro-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(1S,2R,3S,4S,5R)-2-azido-3-fluoro-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate (CID 46223635) is [(1S,2R,3S,4S,5R)-2-azido-3-fluoro-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1S,2R,3S,4S,5R)-2-azido-3-fluoro-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1S,2R,3S,4S,5R)-2-azido-3-fluoro-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@H]2[C@@H]3OC[C@@H](O3)[C@@H](N=[N+]=[N-])[C@@H]2F)cc1.
What is the InChIKey of [(1S,2R,3S,4S,5R)-2-azido-3-fluoro-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate?
The InChIKey is PCWSPLRCOCVOSP-NZEXEKPDSA-N. The full InChI is InChI=1S/C13H14FN3O5S/c1-7-2-4-8(5-3-7)23(18,19)22-12-10(14)11(16-17-15)9-6-20-13(12)21-9/h2-5,9-13H,6H2,1H3/t9-,10+,11-,12-,13-/m1/s1.
What are the key properties of [(1S,2R,3S,4S,5R)-2-azido-3-fluoro-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate?
[(1S,2R,3S,4S,5R)-2-azido-3-fluoro-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate has a molecular weight of 343.34 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4S,5R)-2-azido-3-fluoro-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 46223635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).