4-phenoxy-2-(trifluoromethylsulfonyl)aniline

C13H10F3NO3S — CID 166444289

IUPAC4-phenoxy-2-(trifluoromethylsulfonyl)aniline
SMILESNc1ccc(Oc2ccccc2)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H10F3NO3S/c14-13(15,16)21(18,19)12-8-10(6-7-11(12)17)20-9-4-2-1-3-5-9/h1-8H,17H2
InChIKeyIAWMDFMVWDRNPC-UHFFFAOYSA-N
MW317.29 g/mol
LogP3.35
Rot. Bonds3

About 4-phenoxy-2-(trifluoromethylsulfonyl)aniline

4-phenoxy-2-(trifluoromethylsulfonyl)aniline (PubChem CID 166444289) has the molecular formula C13H10F3NO3S and a molecular weight of 317.29 g/mol. Its IUPAC name is 4-phenoxy-2-(trifluoromethylsulfonyl)aniline.

Molecular Properties

Compound Name4-phenoxy-2-(trifluoromethylsulfonyl)aniline
PubChem CID166444289
Molecular FormulaC13H10F3NO3S
Molecular Weight317.29 g/mol
Exact Mass317.03
IUPAC Name4-phenoxy-2-(trifluoromethylsulfonyl)aniline
SMILESNc1ccc(Oc2ccccc2)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H10F3NO3S/c14-13(15,16)21(18,19)12-8-10(6-7-11(12)17)20-9-4-2-1-3-5-9/h1-8H,17H2
InChIKeyIAWMDFMVWDRNPC-UHFFFAOYSA-N
XLogP3.35
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-ethoxyphenyl)-4-fluorobenzenesulfonamide
CID 341400
N-(4-methoxyphenyl)-4-(methylthio)benzenesulfonamide
CID 973953
N-(4-phenoxyphenyl)benzenesulfonamide
CID 2348480
2,3,4-trifluoro-N-(4-methoxyphenyl)benzenesulfonamide
CID 3868683
Benzenesulfonamide, 2,3,4,5,6-pentafluoro-N-(4-methoxyphenyl)-
CID 10473251
2,3,4,5-tetrafluoro-N-(4-methoxyphenyl)benzenesulfonamide
CID 15485024
4-[4-(Thiiran-2-ylmethylsulfonyl)phenoxy]aniline
CID 54669762
ND-322 hydrochloride
CID 54757100
4-fluoro-N-(4-methoxyphenyl)benzenesulfonamide
CID 341399
10,10-Dioxophenoxathiine-2,8-diamine
CID 458055
N-(4-ethoxyphenyl)-4-(methylthio)benzenesulfonamide
CID 967259
4-ethoxy-N-[2-(methylthio)phenyl]benzenesulfonamide
CID 971455

Frequently Asked Questions

What is the IUPAC name of 4-phenoxy-2-(trifluoromethylsulfonyl)aniline?
The IUPAC name of 4-phenoxy-2-(trifluoromethylsulfonyl)aniline (CID 166444289) is 4-phenoxy-2-(trifluoromethylsulfonyl)aniline.
What is the SMILES notation for 4-phenoxy-2-(trifluoromethylsulfonyl)aniline?
The canonical SMILES for 4-phenoxy-2-(trifluoromethylsulfonyl)aniline is Nc1ccc(Oc2ccccc2)cc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 4-phenoxy-2-(trifluoromethylsulfonyl)aniline?
The InChIKey is IAWMDFMVWDRNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO3S/c14-13(15,16)21(18,19)12-8-10(6-7-11(12)17)20-9-4-2-1-3-5-9/h1-8H,17H2.
What are the key properties of 4-phenoxy-2-(trifluoromethylsulfonyl)aniline?
4-phenoxy-2-(trifluoromethylsulfonyl)aniline has a molecular weight of 317.29 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenoxy-2-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 166444289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).