1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(methylsulfonylmethyl)benzene

C12H16FN3O3S — CID 59154951

IUPAC1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(methylsulfonylmethyl)benzene
SMILESCO[C@H](c1ccc(CS(C)(=O)=O)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C12H16FN3O3S/c1-19-12(11(7-13)15-16-14)10-5-3-9(4-6-10)8-20(2,17)18/h3-6,11-12H,7-8H2,1-2H3/t11-,12-/m1/s1
InChIKeyJARXSKOFVPNURS-VXGBXAGGSA-N
MW301.34 g/mol
LogP2.57
Rot. Bonds7

About 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(methylsulfonylmethyl)benzene

1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(methylsulfonylmethyl)benzene (PubChem CID 59154951) has the molecular formula C12H16FN3O3S and a molecular weight of 301.34 g/mol. Its IUPAC name is 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(methylsulfonylmethyl)benzene.

Molecular Properties

Compound Name1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(methylsulfonylmethyl)benzene
PubChem CID59154951
Molecular FormulaC12H16FN3O3S
Molecular Weight301.34 g/mol
Exact Mass301.09
IUPAC Name1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(methylsulfonylmethyl)benzene
SMILESCO[C@H](c1ccc(CS(C)(=O)=O)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C12H16FN3O3S/c1-19-12(11(7-13)15-16-14)10-5-3-9(4-6-10)8-20(2,17)18/h3-6,11-12H,7-8H2,1-2H3/t11-,12-/m1/s1
InChIKeyJARXSKOFVPNURS-VXGBXAGGSA-N
XLogP2.57
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(methylsulfonylmethyl)benzene?
The IUPAC name of 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(methylsulfonylmethyl)benzene (CID 59154951) is 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(methylsulfonylmethyl)benzene.
What is the SMILES notation for 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(methylsulfonylmethyl)benzene?
The canonical SMILES for 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(methylsulfonylmethyl)benzene is CO[C@H](c1ccc(CS(C)(=O)=O)cc1)[C@@H](CF)N=[N+]=[N-].
What is the InChIKey of 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(methylsulfonylmethyl)benzene?
The InChIKey is JARXSKOFVPNURS-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H16FN3O3S/c1-19-12(11(7-13)15-16-14)10-5-3-9(4-6-10)8-20(2,17)18/h3-6,11-12H,7-8H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(methylsulfonylmethyl)benzene?
1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(methylsulfonylmethyl)benzene has a molecular weight of 301.34 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(methylsulfonylmethyl)benzene is sourced from PubChem (CID 59154951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).