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

C8H6Cl2F3N3O2S — CID 2774035

IUPAC2-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylguanidine
SMILESNC(N)=NS(=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)
InChIKeyCKOIZBSZOOSWPI-UHFFFAOYSA-N
MW336.12 g/mol
LogP1.97
Rot. Bonds2

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

2-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylguanidine (PubChem CID 2774035) has the molecular formula C8H6Cl2F3N3O2S and a molecular weight of 336.12 g/mol. Its IUPAC name is 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylguanidine.

Molecular Properties

Compound Name2-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylguanidine
PubChem CID2774035
Molecular FormulaC8H6Cl2F3N3O2S
Molecular Weight336.12 g/mol
Exact Mass334.95
IUPAC Name2-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylguanidine
SMILESNC(N)=NS(=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)
InChIKeyCKOIZBSZOOSWPI-UHFFFAOYSA-N
XLogP1.97
TPSA98.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.12
LogP ≤ 51.97
H-Bond Donors ≤ 52
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 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylguanidine?
The IUPAC name of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylguanidine (CID 2774035) is 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylguanidine.
What is the SMILES notation for 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylguanidine?
The canonical SMILES for 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylguanidine is NC(N)=NS(=O)(=O)c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylguanidine?
The InChIKey is CKOIZBSZOOSWPI-UHFFFAOYSA-N. 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).
What are the key properties of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylguanidine?
2-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylguanidine has a molecular weight of 336.12 g/mol, XLogP of 1.97, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylguanidine is sourced from PubChem (CID 2774035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).