methanidyl-[4-(trifluoromethylsulfonyl)phenyl]azanium

C8H8F3NO2S — CID 58832430

IUPACmethanidyl-[4-(trifluoromethylsulfonyl)phenyl]azanium
SMILES[CH2-][NH2+]c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C8H8F3NO2S/c1-12-6-2-4-7(5-3-6)15(13,14)8(9,10)11/h2-5H,1,12H2
InChIKeyNEIZCIISRXUKFV-UHFFFAOYSA-N
MW239.22 g/mol
LogP0.97
Rot. Bonds2

About methanidyl-[4-(trifluoromethylsulfonyl)phenyl]azanium

methanidyl-[4-(trifluoromethylsulfonyl)phenyl]azanium (PubChem CID 58832430) has the molecular formula C8H8F3NO2S and a molecular weight of 239.22 g/mol. Its IUPAC name is methanidyl-[4-(trifluoromethylsulfonyl)phenyl]azanium.

Molecular Properties

Compound Namemethanidyl-[4-(trifluoromethylsulfonyl)phenyl]azanium
PubChem CID58832430
Molecular FormulaC8H8F3NO2S
Molecular Weight239.22 g/mol
Exact Mass239.02
IUPAC Namemethanidyl-[4-(trifluoromethylsulfonyl)phenyl]azanium
SMILES[CH2-][NH2+]c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C8H8F3NO2S/c1-12-6-2-4-7(5-3-6)15(13,14)8(9,10)11/h2-5H,1,12H2
InChIKeyNEIZCIISRXUKFV-UHFFFAOYSA-N
XLogP0.97
TPSA50.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.22
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methanidyl-[4-(trifluoromethylsulfonyl)phenyl]azanium?
The IUPAC name of methanidyl-[4-(trifluoromethylsulfonyl)phenyl]azanium (CID 58832430) is methanidyl-[4-(trifluoromethylsulfonyl)phenyl]azanium.
What is the SMILES notation for methanidyl-[4-(trifluoromethylsulfonyl)phenyl]azanium?
The canonical SMILES for methanidyl-[4-(trifluoromethylsulfonyl)phenyl]azanium is [CH2-][NH2+]c1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of methanidyl-[4-(trifluoromethylsulfonyl)phenyl]azanium?
The InChIKey is NEIZCIISRXUKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO2S/c1-12-6-2-4-7(5-3-6)15(13,14)8(9,10)11/h2-5H,1,12H2.
What are the key properties of methanidyl-[4-(trifluoromethylsulfonyl)phenyl]azanium?
methanidyl-[4-(trifluoromethylsulfonyl)phenyl]azanium has a molecular weight of 239.22 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methanidyl-[4-(trifluoromethylsulfonyl)phenyl]azanium is sourced from PubChem (CID 58832430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).