1-[(1R,2S)-2-azido-3-fluoro-1-(fluoromethoxy)propyl]-4-methylsulfonylbenzene

C11H13F2N3O3S — CID 59154817

IUPAC1-[(1R,2S)-2-azido-3-fluoro-1-(fluoromethoxy)propyl]-4-methylsulfonylbenzene
SMILESCS(=O)(=O)c1ccc([C@@H](OCF)[C@@H](CF)N=[N+]=[N-])cc1
InChIInChI=1S/C11H13F2N3O3S/c1-20(17,18)9-4-2-8(3-5-9)11(19-7-13)10(6-12)15-16-14/h2-5,10-11H,6-7H2,1H3/t10-,11-/m1/s1
InChIKeyXHVUVOFXKVYFED-GHMZBOCLSA-N
MW305.31 g/mol
LogP2.72
Rot. Bonds7

About 1-[(1R,2S)-2-azido-3-fluoro-1-(fluoromethoxy)propyl]-4-methylsulfonylbenzene

1-[(1R,2S)-2-azido-3-fluoro-1-(fluoromethoxy)propyl]-4-methylsulfonylbenzene (PubChem CID 59154817) has the molecular formula C11H13F2N3O3S and a molecular weight of 305.31 g/mol. Its IUPAC name is 1-[(1R,2S)-2-azido-3-fluoro-1-(fluoromethoxy)propyl]-4-methylsulfonylbenzene.

Molecular Properties

Compound Name1-[(1R,2S)-2-azido-3-fluoro-1-(fluoromethoxy)propyl]-4-methylsulfonylbenzene
PubChem CID59154817
Molecular FormulaC11H13F2N3O3S
Molecular Weight305.31 g/mol
Exact Mass305.06
IUPAC Name1-[(1R,2S)-2-azido-3-fluoro-1-(fluoromethoxy)propyl]-4-methylsulfonylbenzene
SMILESCS(=O)(=O)c1ccc([C@@H](OCF)[C@@H](CF)N=[N+]=[N-])cc1
InChIInChI=1S/C11H13F2N3O3S/c1-20(17,18)9-4-2-8(3-5-9)11(19-7-13)10(6-12)15-16-14/h2-5,10-11H,6-7H2,1H3/t10-,11-/m1/s1
InChIKeyXHVUVOFXKVYFED-GHMZBOCLSA-N
XLogP2.72
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 52.72
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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Related Compounds

1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-methylbenzene
CID 71206915
[5-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-2-pyridinyl]methanol
CID 59154907
3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]thiolane 1,1-dioxide
CID 59155325
(1R)-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-amine;hydrochloride
CID 171198397
1-[[(Z)-2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]but-2-enylidene]amino]ethanamine
CID 71066626
(2R)-1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-2-(fluoromethyl)pyrrolidine
CID 71066531
N-diazo-4-methylsulfonylbenzenesulfonamide
CID 43286601
1-[(2S)-3-azido-2-fluoropropoxy]-4-methylsulfonylbenzene
CID 59667597
(1S)-2-methyl-1-(4-methylsulfonylphenyl)butan-1-amine
CID 171217927
(1R,2S)-3-fluoro-2-methyl-1-(4-methylsulfonylphenyl)propan-1-ol
CID 59667462
(1S)-1-(4-methylsulfonylphenyl)propan-1-amine;hydrochloride
CID 162344090
(1R)-2-methyl-1-(4-methylsulfonylphenyl)butan-1-amine;hydrochloride
CID 171198410

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-azido-3-fluoro-1-(fluoromethoxy)propyl]-4-methylsulfonylbenzene?
The IUPAC name of 1-[(1R,2S)-2-azido-3-fluoro-1-(fluoromethoxy)propyl]-4-methylsulfonylbenzene (CID 59154817) is 1-[(1R,2S)-2-azido-3-fluoro-1-(fluoromethoxy)propyl]-4-methylsulfonylbenzene.
What is the SMILES notation for 1-[(1R,2S)-2-azido-3-fluoro-1-(fluoromethoxy)propyl]-4-methylsulfonylbenzene?
The canonical SMILES for 1-[(1R,2S)-2-azido-3-fluoro-1-(fluoromethoxy)propyl]-4-methylsulfonylbenzene is CS(=O)(=O)c1ccc([C@@H](OCF)[C@@H](CF)N=[N+]=[N-])cc1.
What is the InChIKey of 1-[(1R,2S)-2-azido-3-fluoro-1-(fluoromethoxy)propyl]-4-methylsulfonylbenzene?
The InChIKey is XHVUVOFXKVYFED-GHMZBOCLSA-N. The full InChI is InChI=1S/C11H13F2N3O3S/c1-20(17,18)9-4-2-8(3-5-9)11(19-7-13)10(6-12)15-16-14/h2-5,10-11H,6-7H2,1H3/t10-,11-/m1/s1.
What are the key properties of 1-[(1R,2S)-2-azido-3-fluoro-1-(fluoromethoxy)propyl]-4-methylsulfonylbenzene?
1-[(1R,2S)-2-azido-3-fluoro-1-(fluoromethoxy)propyl]-4-methylsulfonylbenzene has a molecular weight of 305.31 g/mol, XLogP of 2.72, 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-(fluoromethoxy)propyl]-4-methylsulfonylbenzene is sourced from PubChem (CID 59154817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).