4-fluoro-1-(3-methylsulfonylphenoxy)-2-nitrobenzene

C13H10FNO5S — CID 60504667

IUPAC4-fluoro-1-(3-methylsulfonylphenoxy)-2-nitrobenzene
SMILESCS(=O)(=O)c1cccc(Oc2ccc(F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C13H10FNO5S/c1-21(18,19)11-4-2-3-10(8-11)20-13-6-5-9(14)7-12(13)15(16)17/h2-8H,1H3
InChIKeyVZZFRIHBXFEDLO-UHFFFAOYSA-N
MW311.29 g/mol
LogP2.93
Rot. Bonds4

About 4-fluoro-1-(3-methylsulfonylphenoxy)-2-nitrobenzene

4-fluoro-1-(3-methylsulfonylphenoxy)-2-nitrobenzene (PubChem CID 60504667) has the molecular formula C13H10FNO5S and a molecular weight of 311.29 g/mol. Its IUPAC name is 4-fluoro-1-(3-methylsulfonylphenoxy)-2-nitrobenzene.

Molecular Properties

Compound Name4-fluoro-1-(3-methylsulfonylphenoxy)-2-nitrobenzene
PubChem CID60504667
Molecular FormulaC13H10FNO5S
Molecular Weight311.29 g/mol
Exact Mass311.03
IUPAC Name4-fluoro-1-(3-methylsulfonylphenoxy)-2-nitrobenzene
SMILESCS(=O)(=O)c1cccc(Oc2ccc(F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C13H10FNO5S/c1-21(18,19)11-4-2-3-10(8-11)20-13-6-5-9(14)7-12(13)15(16)17/h2-8H,1H3
InChIKeyVZZFRIHBXFEDLO-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'}

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Related Compounds

4-fluoro-1-(4-methylsulfonylphenoxy)-2-nitrobenzene
CID 60592221
4-fluoro-2-(3-methylsulfonylphenoxy)aniline
CID 62375952
methyl 3-(4-methylsulfonyl-2-nitrophenoxy)benzoate
CID 7963220
5-fluoro-2-(3-methylsulfonylphenoxy)benzenecarbothioamide
CID 63675113
1-[5-fluoro-2-(3-methylsulfonylphenoxy)phenyl]ethanamine
CID 43807090
1,2-dichloro-4-(4-methylsulfonyl-2-nitrophenoxy)benzene
CID 514866
1-(2-methoxyphenoxy)-4-methylsulfonyl-2-nitrobenzene
CID 66999029
4-(4-methylsulfonyl-2-nitrophenoxy)aniline
CID 61027295
1-methyl-3-(4-methylsulfonyl-2-nitrophenoxy)-2-nitrobenzene
CID 133391416
4-methoxy-1-(4-methylsulfonylphenoxy)-2-nitrobenzene
CID 163575479
(1R)-1-[4-(3-fluorophenoxy)-3-nitrophenyl]ethanol
CID 63372353
1-[4-(3-fluorophenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperidine
CID 9279486

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-(3-methylsulfonylphenoxy)-2-nitrobenzene?
The IUPAC name of 4-fluoro-1-(3-methylsulfonylphenoxy)-2-nitrobenzene (CID 60504667) is 4-fluoro-1-(3-methylsulfonylphenoxy)-2-nitrobenzene.
What is the SMILES notation for 4-fluoro-1-(3-methylsulfonylphenoxy)-2-nitrobenzene?
The canonical SMILES for 4-fluoro-1-(3-methylsulfonylphenoxy)-2-nitrobenzene is CS(=O)(=O)c1cccc(Oc2ccc(F)cc2[N+](=O)[O-])c1.
What is the InChIKey of 4-fluoro-1-(3-methylsulfonylphenoxy)-2-nitrobenzene?
The InChIKey is VZZFRIHBXFEDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FNO5S/c1-21(18,19)11-4-2-3-10(8-11)20-13-6-5-9(14)7-12(13)15(16)17/h2-8H,1H3.
What are the key properties of 4-fluoro-1-(3-methylsulfonylphenoxy)-2-nitrobenzene?
4-fluoro-1-(3-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-(3-methylsulfonylphenoxy)-2-nitrobenzene is sourced from PubChem (CID 60504667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).