5-methylsulfonyl-2-[4-(trifluoromethoxy)phenoxy]aniline

C14H12F3NO4S — CID 167530156

IUPAC5-methylsulfonyl-2-[4-(trifluoromethoxy)phenoxy]aniline
SMILESCS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)c(N)c1
InChIInChI=1S/C14H12F3NO4S/c1-23(19,20)11-6-7-13(12(18)8-11)21-9-2-4-10(5-3-9)22-14(15,16)17/h2-8H,18H2,1H3
InChIKeyZASPHHRKJSVECZ-UHFFFAOYSA-N
MW347.31 g/mol
LogP3.36
Rot. Bonds4

About 5-methylsulfonyl-2-[4-(trifluoromethoxy)phenoxy]aniline

5-methylsulfonyl-2-[4-(trifluoromethoxy)phenoxy]aniline (PubChem CID 167530156) has the molecular formula C14H12F3NO4S and a molecular weight of 347.31 g/mol. Its IUPAC name is 5-methylsulfonyl-2-[4-(trifluoromethoxy)phenoxy]aniline.

Molecular Properties

Compound Name5-methylsulfonyl-2-[4-(trifluoromethoxy)phenoxy]aniline
PubChem CID167530156
Molecular FormulaC14H12F3NO4S
Molecular Weight347.31 g/mol
Exact Mass347.04
IUPAC Name5-methylsulfonyl-2-[4-(trifluoromethoxy)phenoxy]aniline
SMILESCS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)c(N)c1
InChIInChI=1S/C14H12F3NO4S/c1-23(19,20)11-6-7-13(12(18)8-11)21-9-2-4-10(5-3-9)22-14(15,16)17/h2-8H,18H2,1H3
InChIKeyZASPHHRKJSVECZ-UHFFFAOYSA-N
XLogP3.36
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.31
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(4-ethylphenoxy)-5-methylsulfonylaniline
CID 43448142
5-methylsulfonyl-2-(4-propan-2-ylphenoxy)aniline
CID 43448136
3-amino-4-(4-methylsulfonylphenoxy)benzoic acid
CID 60987365
2-[(5-chloro-3-pyridinyl)oxy]-5-methylsulfonylaniline
CID 64602701
5-methylsulfonyl-2-(trifluoromethoxy)phenol
CID 168964303
3-fluoro-4-(4-methylsulfonylphenoxy)aniline
CID 43806836
3-amino-4-(4-methylphenoxy)benzenesulfonic acid
CID 141233792
2-(2,4-dichlorophenoxy)-5-methylsulfonylaniline
CID 43448156
1-[1-(4-methylsulfonylphenoxy)ethyl]-4-(trifluoromethoxy)benzene
CID 47502526
5-methylsulfonyl-2-(1-propan-2-ylpyrazol-4-yl)oxyaniline
CID 116800505
2-methyl-5-[4-(trifluoromethoxy)phenyl]sulfonylpyridin-3-amine
CID 158325201
3-iodo-4-(4-methylsulfonylphenoxy)aniline
CID 66095645

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-2-[4-(trifluoromethoxy)phenoxy]aniline?
The IUPAC name of 5-methylsulfonyl-2-[4-(trifluoromethoxy)phenoxy]aniline (CID 167530156) is 5-methylsulfonyl-2-[4-(trifluoromethoxy)phenoxy]aniline.
What is the SMILES notation for 5-methylsulfonyl-2-[4-(trifluoromethoxy)phenoxy]aniline?
The canonical SMILES for 5-methylsulfonyl-2-[4-(trifluoromethoxy)phenoxy]aniline is CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)c(N)c1.
What is the InChIKey of 5-methylsulfonyl-2-[4-(trifluoromethoxy)phenoxy]aniline?
The InChIKey is ZASPHHRKJSVECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO4S/c1-23(19,20)11-6-7-13(12(18)8-11)21-9-2-4-10(5-3-9)22-14(15,16)17/h2-8H,18H2,1H3.
What are the key properties of 5-methylsulfonyl-2-[4-(trifluoromethoxy)phenoxy]aniline?
5-methylsulfonyl-2-[4-(trifluoromethoxy)phenoxy]aniline has a molecular weight of 347.31 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-2-[4-(trifluoromethoxy)phenoxy]aniline is sourced from PubChem (CID 167530156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).