4-fluoro-1-(4-methylsulfonylphenoxy)-2-nitrobenzene

C13H10FNO5S — CID 60592221

IUPAC4-fluoro-1-(4-methylsulfonylphenoxy)-2-nitrobenzene
SMILESCS(=O)(=O)c1ccc(Oc2ccc(F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H10FNO5S/c1-21(18,19)11-5-3-10(4-6-11)20-13-7-2-9(14)8-12(13)15(16)17/h2-8H,1H3
InChIKeyOXBAUJDJOIZJHT-UHFFFAOYSA-N
MW311.29 g/mol
LogP2.93
Rot. Bonds4

About 4-fluoro-1-(4-methylsulfonylphenoxy)-2-nitrobenzene

4-fluoro-1-(4-methylsulfonylphenoxy)-2-nitrobenzene (PubChem CID 60592221) has the molecular formula C13H10FNO5S and a molecular weight of 311.29 g/mol. Its IUPAC name is 4-fluoro-1-(4-methylsulfonylphenoxy)-2-nitrobenzene.

Molecular Properties

Compound Name4-fluoro-1-(4-methylsulfonylphenoxy)-2-nitrobenzene
PubChem CID60592221
Molecular FormulaC13H10FNO5S
Molecular Weight311.29 g/mol
Exact Mass311.03
IUPAC Name4-fluoro-1-(4-methylsulfonylphenoxy)-2-nitrobenzene
SMILESCS(=O)(=O)c1ccc(Oc2ccc(F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H10FNO5S/c1-21(18,19)11-5-3-10(4-6-11)20-13-7-2-9(14)8-12(13)15(16)17/h2-8H,1H3
InChIKeyOXBAUJDJOIZJHT-UHFFFAOYSA-N
XLogP2.93
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-fluoro-1-(4-methylsulfonylphenoxy)-2-nitrobenzene 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

4-fluoro-1-(3-methylsulfonylphenoxy)-2-nitrobenzene
CID 60504667
4-methoxy-1-(4-methylsulfonylphenoxy)-2-nitrobenzene
CID 163575479
4-(4-methylsulfonyl-2-nitrophenoxy)aniline
CID 61027295
1-(4-fluorophenoxy)-4-methyl-2-nitrobenzene
CID 133413588
1,2-dichloro-4-(4-methylsulfonyl-2-nitrophenoxy)benzene
CID 514866
methyl 4-(4-methylsulfonyl-2-nitrophenoxy)benzoate
CID 9280990
2-chloro-5-(4-methylsulfonyl-2-nitrophenoxy)pyridine
CID 133384127
2-fluoro-4-(4-fluoro-2-nitrophenoxy)pyridine
CID 113367335
1-(2-methoxyphenoxy)-4-methylsulfonyl-2-nitrobenzene
CID 66999029
4-bromo-5-(4-methylsulfonylphenoxy)-2-nitroaniline
CID 23145228
2-fluoro-4-(4-fluoro-2-nitrophenoxy)benzoic acid
CID 104629670
5-(4-methylsulfonyl-2-nitrophenoxy)-2,3-dihydroinden-1-one
CID 133486345

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-(4-methylsulfonylphenoxy)-2-nitrobenzene?
The IUPAC name of 4-fluoro-1-(4-methylsulfonylphenoxy)-2-nitrobenzene (CID 60592221) is 4-fluoro-1-(4-methylsulfonylphenoxy)-2-nitrobenzene.
What is the SMILES notation for 4-fluoro-1-(4-methylsulfonylphenoxy)-2-nitrobenzene?
The canonical SMILES for 4-fluoro-1-(4-methylsulfonylphenoxy)-2-nitrobenzene is CS(=O)(=O)c1ccc(Oc2ccc(F)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-fluoro-1-(4-methylsulfonylphenoxy)-2-nitrobenzene?
The InChIKey is OXBAUJDJOIZJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FNO5S/c1-21(18,19)11-5-3-10(4-6-11)20-13-7-2-9(14)8-12(13)15(16)17/h2-8H,1H3.
What are the key properties of 4-fluoro-1-(4-methylsulfonylphenoxy)-2-nitrobenzene?
4-fluoro-1-(4-methylsulfonylphenoxy)-2-nitrobenzene has a molecular weight of 311.29 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-(4-methylsulfonylphenoxy)-2-nitrobenzene is sourced from PubChem (CID 60592221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).