(4-fluoro-2-nitrophenyl)imino-methyl-oxo-phenyl-λ6-sulfane

C13H11FN2O3S — CID 11335376

IUPAC(4-fluoro-2-nitrophenyl)imino-methyl-oxo-phenyl-λ6-sulfane
SMILESCS(=O)(=Nc1ccc(F)cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C13H11FN2O3S/c1-20(19,11-5-3-2-4-6-11)15-12-8-7-10(14)9-13(12)16(17)18/h2-9H,1H3
InChIKeyHZRMHBYOKVZNBC-UHFFFAOYSA-N
MW294.31 g/mol
LogP3.52
Rot. Bonds3

About (4-fluoro-2-nitrophenyl)imino-methyl-oxo-phenyl-λ6-sulfane

(4-fluoro-2-nitrophenyl)imino-methyl-oxo-phenyl-λ6-sulfane (PubChem CID 11335376) has the molecular formula C13H11FN2O3S and a molecular weight of 294.31 g/mol. Its IUPAC name is (4-fluoro-2-nitrophenyl)imino-methyl-oxo-phenyl-λ6-sulfane.

Molecular Properties

Compound Name(4-fluoro-2-nitrophenyl)imino-methyl-oxo-phenyl-λ6-sulfane
PubChem CID11335376
Molecular FormulaC13H11FN2O3S
Molecular Weight294.31 g/mol
Exact Mass294.05
IUPAC Name(4-fluoro-2-nitrophenyl)imino-methyl-oxo-phenyl-λ6-sulfane
SMILESCS(=O)(=Nc1ccc(F)cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C13H11FN2O3S/c1-20(19,11-5-3-2-4-6-11)15-12-8-7-10(14)9-13(12)16(17)18/h2-9H,1H3
InChIKeyHZRMHBYOKVZNBC-UHFFFAOYSA-N
XLogP3.52
TPSA72.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.52
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'}

Analyze (4-fluoro-2-nitrophenyl)imino-methyl-oxo-phenyl-λ6-sulfane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(methyl-oxo-phenyl-lambda6-sulfanylidene)amino]-4-nitroanthracene-9,10-dione
CID 15579035
4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-nitrobenzenesulfonyl chloride
CID 125453006
4-fluoro-1-(3-fluorophenyl)sulfonyl-2-nitrobenzene
CID 12074215
4-fluoro-N-[(3-methylsulfonylphenyl)-phenylmethyl]-2-nitroaniline
CID 133331978
4-fluoro-1-(3-methylsulfonylphenoxy)-2-nitrobenzene
CID 60504667
4-fluoro-1-(4-methylsulfonylphenoxy)-2-nitrobenzene
CID 60592221
N-benzyl-4-fluoro-N-methyl-2-nitroaniline
CID 146302250
N'-(4-fluoro-2-nitrophenyl)-N-hydroxymethanimidamide
CID 23540062
4-fluoro-2-nitro-1-propan-2-ylsulfonylbenzene
CID 45156878
N-[2-(benzenesulfonamido)-4,5-dinitrophenyl]benzenesulfonamide
CID 142740286
(4-fluorophenyl)-methyl-methylimino-oxo-λ6-sulfane
CID 125424651
(5-fluoro-2-nitrophenyl) 2-[benzenesulfonyl(methyl)amino]acetate
CID 55624065

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-2-nitrophenyl)imino-methyl-oxo-phenyl-λ6-sulfane?
The IUPAC name of (4-fluoro-2-nitrophenyl)imino-methyl-oxo-phenyl-λ6-sulfane (CID 11335376) is (4-fluoro-2-nitrophenyl)imino-methyl-oxo-phenyl-λ6-sulfane.
What is the SMILES notation for (4-fluoro-2-nitrophenyl)imino-methyl-oxo-phenyl-λ6-sulfane?
The canonical SMILES for (4-fluoro-2-nitrophenyl)imino-methyl-oxo-phenyl-λ6-sulfane is CS(=O)(=Nc1ccc(F)cc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of (4-fluoro-2-nitrophenyl)imino-methyl-oxo-phenyl-λ6-sulfane?
The InChIKey is HZRMHBYOKVZNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O3S/c1-20(19,11-5-3-2-4-6-11)15-12-8-7-10(14)9-13(12)16(17)18/h2-9H,1H3.
What are the key properties of (4-fluoro-2-nitrophenyl)imino-methyl-oxo-phenyl-λ6-sulfane?
(4-fluoro-2-nitrophenyl)imino-methyl-oxo-phenyl-λ6-sulfane has a molecular weight of 294.31 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-2-nitrophenyl)imino-methyl-oxo-phenyl-λ6-sulfane is sourced from PubChem (CID 11335376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).