1-azido-2-fluoro-4-methylsulfonylbenzene

C7H6FN3O2S — CID 130568437

IUPAC1-azido-2-fluoro-4-methylsulfonylbenzene
SMILESCS(=O)(=O)c1ccc(N=[N+]=[N-])c(F)c1
InChIInChI=1S/C7H6FN3O2S/c1-14(12,13)5-2-3-7(10-11-9)6(8)4-5/h2-4H,1H3
InChIKeyDHFJLOUEVQXKEY-UHFFFAOYSA-N
MW215.21 g/mol
LogP2.17
Rot. Bonds2

About 1-azido-2-fluoro-4-methylsulfonylbenzene

1-azido-2-fluoro-4-methylsulfonylbenzene (PubChem CID 130568437) has the molecular formula C7H6FN3O2S and a molecular weight of 215.21 g/mol. Its IUPAC name is 1-azido-2-fluoro-4-methylsulfonylbenzene.

Molecular Properties

Compound Name1-azido-2-fluoro-4-methylsulfonylbenzene
PubChem CID130568437
Molecular FormulaC7H6FN3O2S
Molecular Weight215.21 g/mol
Exact Mass215.02
IUPAC Name1-azido-2-fluoro-4-methylsulfonylbenzene
SMILESCS(=O)(=O)c1ccc(N=[N+]=[N-])c(F)c1
InChIInChI=1S/C7H6FN3O2S/c1-14(12,13)5-2-3-7(10-11-9)6(8)4-5/h2-4H,1H3
InChIKeyDHFJLOUEVQXKEY-UHFFFAOYSA-N
XLogP2.17
TPSA82.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

trifluoro-(2-fluoro-4-methylsulfonylphenyl)boranuide
CID 124706262
(E)-1-(2-azido-4-methylsulfonylphenyl)-N-methoxymethanimine
CID 46844917
4-azido-3-fluorobenzamide
CID 80583653
1-azido-2-bromo-4-(difluoromethylsulfonyl)benzene
CID 169326408
N-diazo-4-methylsulfonylbenzenesulfonamide
CID 43286601
2-azido-1,3-dibromo-5-methylsulfonylbenzene
CID 150972756
2-fluoro-4-methylsulfonyl-1-prop-1-en-2-ylbenzene
CID 58114334
1-azido-3-fluoro-2-methylbenzene
CID 56828422
2-fluoro-5-methylsulfonylbenzenesulfonyl fluoride
CID 122236189
2-azido-1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 122443410
1-(2-fluoro-4-methylsulfonylphenyl)pyrrole
CID 141213908
1-chloro-4-methylsulfonyl-2-nitrosobenzene
CID 174894996

Frequently Asked Questions

What is the IUPAC name of 1-azido-2-fluoro-4-methylsulfonylbenzene?
The IUPAC name of 1-azido-2-fluoro-4-methylsulfonylbenzene (CID 130568437) is 1-azido-2-fluoro-4-methylsulfonylbenzene.
What is the SMILES notation for 1-azido-2-fluoro-4-methylsulfonylbenzene?
The canonical SMILES for 1-azido-2-fluoro-4-methylsulfonylbenzene is CS(=O)(=O)c1ccc(N=[N+]=[N-])c(F)c1.
What is the InChIKey of 1-azido-2-fluoro-4-methylsulfonylbenzene?
The InChIKey is DHFJLOUEVQXKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6FN3O2S/c1-14(12,13)5-2-3-7(10-11-9)6(8)4-5/h2-4H,1H3.
What are the key properties of 1-azido-2-fluoro-4-methylsulfonylbenzene?
1-azido-2-fluoro-4-methylsulfonylbenzene has a molecular weight of 215.21 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-2-fluoro-4-methylsulfonylbenzene is sourced from PubChem (CID 130568437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).