1-(4-methylsulfinylphenoxy)-2-nitro-4-(trifluoromethyl)benzene

C14H10F3NO4S — CID 2821391

IUPAC1-(4-methylsulfinylphenoxy)-2-nitro-4-(trifluoromethyl)benzene
SMILESCS(=O)c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H10F3NO4S/c1-23(21)11-5-3-10(4-6-11)22-13-7-2-9(14(15,16)17)8-12(13)18(19)20/h2-8H,1H3
InChIKeyKWZSVQOMVYWGDL-UHFFFAOYSA-N
MW345.30 g/mol
LogP4.14
Rot. Bonds4

About 1-(4-methylsulfinylphenoxy)-2-nitro-4-(trifluoromethyl)benzene

1-(4-methylsulfinylphenoxy)-2-nitro-4-(trifluoromethyl)benzene (PubChem CID 2821391) has the molecular formula C14H10F3NO4S and a molecular weight of 345.30 g/mol. Its IUPAC name is 1-(4-methylsulfinylphenoxy)-2-nitro-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(4-methylsulfinylphenoxy)-2-nitro-4-(trifluoromethyl)benzene
PubChem CID2821391
Molecular FormulaC14H10F3NO4S
Molecular Weight345.30 g/mol
Exact Mass345.03
IUPAC Name1-(4-methylsulfinylphenoxy)-2-nitro-4-(trifluoromethyl)benzene
SMILESCS(=O)c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H10F3NO4S/c1-23(21)11-5-3-10(4-6-11)22-13-7-2-9(14(15,16)17)8-12(13)18(19)20/h2-8H,1H3
InChIKeyKWZSVQOMVYWGDL-UHFFFAOYSA-N
XLogP4.14
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.30
LogP ≤ 54.14
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

Fluorodifen
CID 27295
1-(4-Methoxyphenoxy)-2-nitro-4-(trifluoromethyl)benzene
CID 2775271
2-Nitro-1-phenoxy-4-(trifluoromethyl)benzene
CID 245942
2-Methyl-4-nitro-1-[4-(trifluoromethyl)sulphanylphenoxy]benzene
CID 13685584
4-Methyl-1-(4-methylphenoxy)-2-nitrobenzene
CID 361284
Cyto1B9
CID 2799040
4-[4-(Methylthio)phenoxy]-3-nitrobenzotrifluoride
CID 2775523
2-(4-Methylphenoxy)-1,3-dinitro-5-(trifluoromethyl)benzene
CID 2799044
1-methoxy-4-[[(E)-2-(2-methoxyphenyl)ethenyl]sulfonylmethyl]-2-nitrobenzene
CID 54578534
1-methoxy-4-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethyl]-2-nitrobenzene
CID 54578536
Benzene, 1,1'-oxybis[2-nitro-4-(trifluoromethyl)-
CID 2799020
1-(Benzyloxy)-2-nitro-4-(trifluoromethyl)benzene
CID 85614391

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfinylphenoxy)-2-nitro-4-(trifluoromethyl)benzene?
The IUPAC name of 1-(4-methylsulfinylphenoxy)-2-nitro-4-(trifluoromethyl)benzene (CID 2821391) is 1-(4-methylsulfinylphenoxy)-2-nitro-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(4-methylsulfinylphenoxy)-2-nitro-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(4-methylsulfinylphenoxy)-2-nitro-4-(trifluoromethyl)benzene is CS(=O)c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-methylsulfinylphenoxy)-2-nitro-4-(trifluoromethyl)benzene?
The InChIKey is KWZSVQOMVYWGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO4S/c1-23(21)11-5-3-10(4-6-11)22-13-7-2-9(14(15,16)17)8-12(13)18(19)20/h2-8H,1H3.
What are the key properties of 1-(4-methylsulfinylphenoxy)-2-nitro-4-(trifluoromethyl)benzene?
1-(4-methylsulfinylphenoxy)-2-nitro-4-(trifluoromethyl)benzene has a molecular weight of 345.30 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfinylphenoxy)-2-nitro-4-(trifluoromethyl)benzene is sourced from PubChem (CID 2821391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).