2-(azidomethyl)-4-fluoro-6-phenylsulfanyloxane-3,5-diol

C12H14FN3O3S — CID 166506882

IUPAC2-(azidomethyl)-4-fluoro-6-phenylsulfanyloxane-3,5-diol
SMILES[N-]=[N+]=NCC1OC(Sc2ccccc2)C(O)C(F)C1O
InChIInChI=1S/C12H14FN3O3S/c13-9-10(17)8(6-15-16-14)19-12(11(9)18)20-7-4-2-1-3-5-7/h1-5,8-12,17-18H,6H2
InChIKeyJQHHSCZEGOOQRM-UHFFFAOYSA-N
MW299.33 g/mol
LogP1.87
Rot. Bonds4

About 2-(azidomethyl)-4-fluoro-6-phenylsulfanyloxane-3,5-diol

2-(azidomethyl)-4-fluoro-6-phenylsulfanyloxane-3,5-diol (PubChem CID 166506882) has the molecular formula C12H14FN3O3S and a molecular weight of 299.33 g/mol. Its IUPAC name is 2-(azidomethyl)-4-fluoro-6-phenylsulfanyloxane-3,5-diol.

Molecular Properties

Compound Name2-(azidomethyl)-4-fluoro-6-phenylsulfanyloxane-3,5-diol
PubChem CID166506882
Molecular FormulaC12H14FN3O3S
Molecular Weight299.33 g/mol
Exact Mass299.07
IUPAC Name2-(azidomethyl)-4-fluoro-6-phenylsulfanyloxane-3,5-diol
SMILES[N-]=[N+]=NCC1OC(Sc2ccccc2)C(O)C(F)C1O
InChIInChI=1S/C12H14FN3O3S/c13-9-10(17)8(6-15-16-14)19-12(11(9)18)20-7-4-2-1-3-5-7/h1-5,8-12,17-18H,6H2
InChIKeyJQHHSCZEGOOQRM-UHFFFAOYSA-N
XLogP1.87
TPSA98.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(azidomethyl)-4-fluoro-6-phenylsulfanyloxane-3,5-diol?
The IUPAC name of 2-(azidomethyl)-4-fluoro-6-phenylsulfanyloxane-3,5-diol (CID 166506882) is 2-(azidomethyl)-4-fluoro-6-phenylsulfanyloxane-3,5-diol.
What is the SMILES notation for 2-(azidomethyl)-4-fluoro-6-phenylsulfanyloxane-3,5-diol?
The canonical SMILES for 2-(azidomethyl)-4-fluoro-6-phenylsulfanyloxane-3,5-diol is [N-]=[N+]=NCC1OC(Sc2ccccc2)C(O)C(F)C1O.
What is the InChIKey of 2-(azidomethyl)-4-fluoro-6-phenylsulfanyloxane-3,5-diol?
The InChIKey is JQHHSCZEGOOQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O3S/c13-9-10(17)8(6-15-16-14)19-12(11(9)18)20-7-4-2-1-3-5-7/h1-5,8-12,17-18H,6H2.
What are the key properties of 2-(azidomethyl)-4-fluoro-6-phenylsulfanyloxane-3,5-diol?
2-(azidomethyl)-4-fluoro-6-phenylsulfanyloxane-3,5-diol has a molecular weight of 299.33 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azidomethyl)-4-fluoro-6-phenylsulfanyloxane-3,5-diol is sourced from PubChem (CID 166506882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).