diaminomethylidene-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylazanium

C8H7Cl2F3N3O2S+ — CID 6977612

IUPACdiaminomethylidene-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylazanium
SMILESNC(N)=[NH+]S(=O)(=O)c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C8H6Cl2F3N3O2S/c9-4-1-3(8(11,12)13)2-5(10)6(4)19(17,18)16-7(14)15/h1-2H,(H4,14,15,16)/p+1
InChIKeyCKOIZBSZOOSWPI-UHFFFAOYSA-O
MW337.13 g/mol
LogP0.05
Rot. Bonds2

About diaminomethylidene-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylazanium

diaminomethylidene-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylazanium (PubChem CID 6977612) has the molecular formula C8H7Cl2F3N3O2S+ and a molecular weight of 337.13 g/mol. Its IUPAC name is diaminomethylidene-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylazanium.

Molecular Properties

Compound Namediaminomethylidene-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylazanium
PubChem CID6977612
Molecular FormulaC8H7Cl2F3N3O2S+
Molecular Weight337.13 g/mol
Exact Mass335.96
IUPAC Namediaminomethylidene-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylazanium
SMILESNC(N)=[NH+]S(=O)(=O)c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C8H6Cl2F3N3O2S/c9-4-1-3(8(11,12)13)2-5(10)6(4)19(17,18)16-7(14)15/h1-2H,(H4,14,15,16)/p+1
InChIKeyCKOIZBSZOOSWPI-UHFFFAOYSA-O
XLogP0.05
TPSA100.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.13
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diaminomethylidene-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylazanium?
The IUPAC name of diaminomethylidene-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylazanium (CID 6977612) is diaminomethylidene-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylazanium.
What is the SMILES notation for diaminomethylidene-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylazanium?
The canonical SMILES for diaminomethylidene-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylazanium is NC(N)=[NH+]S(=O)(=O)c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of diaminomethylidene-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylazanium?
The InChIKey is CKOIZBSZOOSWPI-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H6Cl2F3N3O2S/c9-4-1-3(8(11,12)13)2-5(10)6(4)19(17,18)16-7(14)15/h1-2H,(H4,14,15,16)/p+1.
What are the key properties of diaminomethylidene-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylazanium?
diaminomethylidene-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylazanium has a molecular weight of 337.13 g/mol, XLogP of 0.05, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diaminomethylidene-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylazanium is sourced from PubChem (CID 6977612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).