1-[(2S)-3-azido-2-fluoropropoxy]-4-methylsulfonylbenzene

C10H12FN3O3S — CID 59667597

IUPAC1-[(2S)-3-azido-2-fluoropropoxy]-4-methylsulfonylbenzene
SMILESCS(=O)(=O)c1ccc(OC[C@@H](F)CN=[N+]=[N-])cc1
InChIInChI=1S/C10H12FN3O3S/c1-18(15,16)10-4-2-9(3-5-10)17-7-8(11)6-13-14-12/h2-5,8H,6-7H2,1H3/t8-/m0/s1
InChIKeyISCMJMOFXUQHTK-QMMMGPOBSA-N
MW273.29 g/mol
LogP2.12
Rot. Bonds6

About 1-[(2S)-3-azido-2-fluoropropoxy]-4-methylsulfonylbenzene

1-[(2S)-3-azido-2-fluoropropoxy]-4-methylsulfonylbenzene (PubChem CID 59667597) has the molecular formula C10H12FN3O3S and a molecular weight of 273.29 g/mol. Its IUPAC name is 1-[(2S)-3-azido-2-fluoropropoxy]-4-methylsulfonylbenzene.

Molecular Properties

Compound Name1-[(2S)-3-azido-2-fluoropropoxy]-4-methylsulfonylbenzene
PubChem CID59667597
Molecular FormulaC10H12FN3O3S
Molecular Weight273.29 g/mol
Exact Mass273.06
IUPAC Name1-[(2S)-3-azido-2-fluoropropoxy]-4-methylsulfonylbenzene
SMILESCS(=O)(=O)c1ccc(OC[C@@H](F)CN=[N+]=[N-])cc1
InChIInChI=1S/C10H12FN3O3S/c1-18(15,16)10-4-2-9(3-5-10)17-7-8(11)6-13-14-12/h2-5,8H,6-7H2,1H3/t8-/m0/s1
InChIKeyISCMJMOFXUQHTK-QMMMGPOBSA-N
XLogP2.12
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.12
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

[(2R)-2-hydroxy-3-(4-methylsulfonylphenoxy)propyl]azaniumylideneazanide
CID 140847451
1-azido-3-(4-methoxyphenoxy)propan-2-ol
CID 71340918
(2R)-4,4-dimethyl-1-(4-methylsulfonylphenoxy)pentan-2-ol
CID 59667958
1-(2,4-difluorophenyl)-2-(4-methylsulfonylphenoxy)ethanol
CID 109415459
N-diazo-4-methylsulfonylbenzenesulfonamide
CID 43286601
1-(azidomethoxy)-4-methylbenzene
CID 14119265
4-(2,2-difluoroethoxy)benzenesulfonamide
CID 60923217
1-(2-azidoethylsulfonyl)-4-methoxybenzene
CID 61396962
1-(2-methylpropoxy)-4-[4-(2-methylpropoxy)phenyl]sulfonylbenzene
CID 22131571
N-[2-(4-methylsulfonylphenoxy)ethyl]propan-1-amine
CID 43807211
(2R)-1-(2,4-dimethylpentan-2-ylamino)-3-(4-methylsulfonylphenoxy)propan-2-ol
CID 164906444
1-(5-chloropentoxy)-4-methylsulfonylbenzene
CID 43806955

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-azido-2-fluoropropoxy]-4-methylsulfonylbenzene?
The IUPAC name of 1-[(2S)-3-azido-2-fluoropropoxy]-4-methylsulfonylbenzene (CID 59667597) is 1-[(2S)-3-azido-2-fluoropropoxy]-4-methylsulfonylbenzene.
What is the SMILES notation for 1-[(2S)-3-azido-2-fluoropropoxy]-4-methylsulfonylbenzene?
The canonical SMILES for 1-[(2S)-3-azido-2-fluoropropoxy]-4-methylsulfonylbenzene is CS(=O)(=O)c1ccc(OC[C@@H](F)CN=[N+]=[N-])cc1.
What is the InChIKey of 1-[(2S)-3-azido-2-fluoropropoxy]-4-methylsulfonylbenzene?
The InChIKey is ISCMJMOFXUQHTK-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H12FN3O3S/c1-18(15,16)10-4-2-9(3-5-10)17-7-8(11)6-13-14-12/h2-5,8H,6-7H2,1H3/t8-/m0/s1.
What are the key properties of 1-[(2S)-3-azido-2-fluoropropoxy]-4-methylsulfonylbenzene?
1-[(2S)-3-azido-2-fluoropropoxy]-4-methylsulfonylbenzene has a molecular weight of 273.29 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-azido-2-fluoropropoxy]-4-methylsulfonylbenzene is sourced from PubChem (CID 59667597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).