4-fluoro-1-(3-fluorophenyl)sulfonyl-2-nitrobenzene

C12H7F2NO4S — CID 12074215

IUPAC4-fluoro-1-(3-fluorophenyl)sulfonyl-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(F)ccc1S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C12H7F2NO4S/c13-8-2-1-3-10(6-8)20(18,19)12-5-4-9(14)7-11(12)15(16)17/h1-7H
InChIKeyIXSVRMBVYCFPKQ-UHFFFAOYSA-N
MW299.25 g/mol
LogP2.71
Rot. Bonds3

About 4-fluoro-1-(3-fluorophenyl)sulfonyl-2-nitrobenzene

4-fluoro-1-(3-fluorophenyl)sulfonyl-2-nitrobenzene (PubChem CID 12074215) has the molecular formula C12H7F2NO4S and a molecular weight of 299.25 g/mol. Its IUPAC name is 4-fluoro-1-(3-fluorophenyl)sulfonyl-2-nitrobenzene.

Molecular Properties

Compound Name4-fluoro-1-(3-fluorophenyl)sulfonyl-2-nitrobenzene
PubChem CID12074215
Molecular FormulaC12H7F2NO4S
Molecular Weight299.25 g/mol
Exact Mass299.01
IUPAC Name4-fluoro-1-(3-fluorophenyl)sulfonyl-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(F)ccc1S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C12H7F2NO4S/c13-8-2-1-3-10(6-8)20(18,19)12-5-4-9(14)7-11(12)15(16)17/h1-7H
InChIKeyIXSVRMBVYCFPKQ-UHFFFAOYSA-N
XLogP2.71
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-1-(4-fluoro-3-nitrophenyl)sulfonyl-2-nitrobenzene
CID 88833169
4-fluoro-2-nitro-1-propan-2-ylsulfonylbenzene
CID 45156878
1-nitro-2-(3-nitrophenyl)sulfonylbenzene
CID 4034732
2,4-dinitro-1-(4-nitrophenyl)sulfonylbenzene
CID 611987
1-(benzenesulfonyl)-2-fluoro-3-nitrobenzene
CID 174676669
4-fluoro-1-(3-fluorophenyl)-2-nitrobenzene
CID 46312617
potassium 3-(2,4-difluorophenyl)sulfonylbenzenesulfonate
CID 142697327
2-(2,4-dinitrophenyl)sulfonylnaphthalene
CID 3090496
1-(3-fluorophenyl)sulfonyl-4-(2-methyl-3-nitrophenyl)sulfonylpiperazine
CID 35302084
N-(1-cyanoethyl)-4-fluoro-2-nitrobenzenesulfonamide
CID 61124834
N-(2-bromophenyl)-4-fluoro-2-nitrobenzenesulfonamide
CID 26951674
4-fluoro-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide
CID 43502076

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-(3-fluorophenyl)sulfonyl-2-nitrobenzene?
The IUPAC name of 4-fluoro-1-(3-fluorophenyl)sulfonyl-2-nitrobenzene (CID 12074215) is 4-fluoro-1-(3-fluorophenyl)sulfonyl-2-nitrobenzene.
What is the SMILES notation for 4-fluoro-1-(3-fluorophenyl)sulfonyl-2-nitrobenzene?
The canonical SMILES for 4-fluoro-1-(3-fluorophenyl)sulfonyl-2-nitrobenzene is O=[N+]([O-])c1cc(F)ccc1S(=O)(=O)c1cccc(F)c1.
What is the InChIKey of 4-fluoro-1-(3-fluorophenyl)sulfonyl-2-nitrobenzene?
The InChIKey is IXSVRMBVYCFPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F2NO4S/c13-8-2-1-3-10(6-8)20(18,19)12-5-4-9(14)7-11(12)15(16)17/h1-7H.
What are the key properties of 4-fluoro-1-(3-fluorophenyl)sulfonyl-2-nitrobenzene?
4-fluoro-1-(3-fluorophenyl)sulfonyl-2-nitrobenzene has a molecular weight of 299.25 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-(3-fluorophenyl)sulfonyl-2-nitrobenzene is sourced from PubChem (CID 12074215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).