[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-methanidylazanium

C8H7ClF3NO2S — CID 59280579

IUPAC[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-methanidylazanium
SMILES[CH2-][NH2+]S(=O)(=O)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C8H7ClF3NO2S/c1-13-16(14,15)7-3-2-5(4-6(7)9)8(10,11)12/h2-4H,1,13H2
InChIKeyQFWCLEKRGHRRCR-UHFFFAOYSA-N
MW273.66 g/mol
LogP1.40
Rot. Bonds2

About [2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-methanidylazanium

[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-methanidylazanium (PubChem CID 59280579) has the molecular formula C8H7ClF3NO2S and a molecular weight of 273.66 g/mol. Its IUPAC name is [2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-methanidylazanium.

Molecular Properties

Compound Name[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-methanidylazanium
PubChem CID59280579
Molecular FormulaC8H7ClF3NO2S
Molecular Weight273.66 g/mol
Exact Mass272.98
IUPAC Name[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-methanidylazanium
SMILES[CH2-][NH2+]S(=O)(=O)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C8H7ClF3NO2S/c1-13-16(14,15)7-3-2-5(4-6(7)9)8(10,11)12/h2-4H,1,13H2
InChIKeyQFWCLEKRGHRRCR-UHFFFAOYSA-N
XLogP1.40
TPSA50.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.66
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-methanidylazanium?
The IUPAC name of [2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-methanidylazanium (CID 59280579) is [2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-methanidylazanium.
What is the SMILES notation for [2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-methanidylazanium?
The canonical SMILES for [2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-methanidylazanium is [CH2-][NH2+]S(=O)(=O)c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of [2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-methanidylazanium?
The InChIKey is QFWCLEKRGHRRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClF3NO2S/c1-13-16(14,15)7-3-2-5(4-6(7)9)8(10,11)12/h2-4H,1,13H2.
What are the key properties of [2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-methanidylazanium?
[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-methanidylazanium has a molecular weight of 273.66 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-methanidylazanium is sourced from PubChem (CID 59280579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).