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

C11H14FN3O3S — CID 59154822

IUPAC1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-methylsulfonylbenzene
SMILESCO[C@H](c1ccc(S(C)(=O)=O)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C11H14FN3O3S/c1-18-11(10(7-12)14-15-13)8-3-5-9(6-4-8)19(2,16)17/h3-6,10-11H,7H2,1-2H3/t10-,11-/m1/s1
InChIKeyKVUIDPDYGYVPTF-GHMZBOCLSA-N
MW287.32 g/mol
LogP2.43
Rot. Bonds6

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

1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-methylsulfonylbenzene (PubChem CID 59154822) has the molecular formula C11H14FN3O3S and a molecular weight of 287.32 g/mol. Its IUPAC name is 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-methylsulfonylbenzene.

Molecular Properties

Compound Name1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-methylsulfonylbenzene
PubChem CID59154822
Molecular FormulaC11H14FN3O3S
Molecular Weight287.32 g/mol
Exact Mass287.07
IUPAC Name1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-methylsulfonylbenzene
SMILESCO[C@H](c1ccc(S(C)(=O)=O)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C11H14FN3O3S/c1-18-11(10(7-12)14-15-13)8-3-5-9(6-4-8)19(2,16)17/h3-6,10-11H,7H2,1-2H3/t10-,11-/m1/s1
InChIKeyKVUIDPDYGYVPTF-GHMZBOCLSA-N
XLogP2.43
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.43
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

Florfenicol amine
CID 156406
2-Amino-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol;hydrochloride
CID 19422964
(4S,5R)-2-(dichloromethyl)-4-(fluoromethyl)-4,5-dihydro-5-[4-(methylsulfonyl)phenyl]-oxazole
CID 10854607
2-Amino-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol
CID 13590085
(4R,5S)-2-(dichloromethyl)-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole
CID 134881091
(4S,5R)-4-(Fluoromethyl)-4,5-dihydro-5-[4-(methylsulfonyl)phenyl]-2-phenyl-oxazole-d3
CID 9862454
(4S,5R)-4-(Fluoromethyl)-4,5-dihydro-5-[4-(methylsulfonyl)phenyl]-2-phenyloxazole
CID 11088910
2-Azido-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol
CID 13590082
(1R,2S)-2-azido-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol
CID 13590083
4-(Fluoromethyl)-2-methyl-5-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazole
CID 14597703
4-(Fluoromethyl)-5-(4-methylsulfanylphenyl)-2-(trifluoromethyl)-4,5-dihydro-1,3-oxazole
CID 19012999
[5-(4-Methylsulfonylphenyl)-2-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl methanesulfonate
CID 23374801

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-methylsulfonylbenzene?
The IUPAC name of 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-methylsulfonylbenzene (CID 59154822) is 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-methylsulfonylbenzene.
What is the SMILES notation for 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-methylsulfonylbenzene?
The canonical SMILES for 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-methylsulfonylbenzene is CO[C@H](c1ccc(S(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-methylsulfonylbenzene?
The InChIKey is KVUIDPDYGYVPTF-GHMZBOCLSA-N. The full InChI is InChI=1S/C11H14FN3O3S/c1-18-11(10(7-12)14-15-13)8-3-5-9(6-4-8)19(2,16)17/h3-6,10-11H,7H2,1-2H3/t10-,11-/m1/s1.
What are the key properties of 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-methylsulfonylbenzene?
1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-methylsulfonylbenzene has a molecular weight of 287.32 g/mol, XLogP of 2.43, 6 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-methylsulfonylbenzene is sourced from PubChem (CID 59154822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).