2,4-dimethylbenzamide;2-[4-(trifluoromethyl)phenyl]ethenesulfonic acid

C18H18F3NO4S — CID 174549666

IUPAC2,4-dimethylbenzamide;2-[4-(trifluoromethyl)phenyl]ethenesulfonic acid
SMILESCc1ccc(C(N)=O)c(C)c1.O=S(=O)(O)C=Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C9H7F3O3S.C9H11NO/c10-9(11,12)8-3-1-7(2-4-8)5-6-16(13,14)15;1-6-3-4-8(9(10)11)7(2)5-6/h1-6H,(H,13,14,15);3-5H,1-2H3,(H2,10,11)
InChIKeyVKSARLPROLYRDB-UHFFFAOYSA-N
MW401.41 g/mol
LogP3.97
Rot. Bonds3

About 2,4-dimethylbenzamide;2-[4-(trifluoromethyl)phenyl]ethenesulfonic acid

2,4-dimethylbenzamide;2-[4-(trifluoromethyl)phenyl]ethenesulfonic acid (PubChem CID 174549666) has the molecular formula C18H18F3NO4S and a molecular weight of 401.41 g/mol. Its IUPAC name is 2,4-dimethylbenzamide;2-[4-(trifluoromethyl)phenyl]ethenesulfonic acid.

Molecular Properties

Compound Name2,4-dimethylbenzamide;2-[4-(trifluoromethyl)phenyl]ethenesulfonic acid
PubChem CID174549666
Molecular FormulaC18H18F3NO4S
Molecular Weight401.41 g/mol
Exact Mass401.09
IUPAC Name2,4-dimethylbenzamide;2-[4-(trifluoromethyl)phenyl]ethenesulfonic acid
SMILESCc1ccc(C(N)=O)c(C)c1.O=S(=O)(O)C=Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C9H7F3O3S.C9H11NO/c10-9(11,12)8-3-1-7(2-4-8)5-6-16(13,14)15;1-6-3-4-8(9(10)11)7(2)5-6/h1-6H,(H,13,14,15);3-5H,1-2H3,(H2,10,11)
InChIKeyVKSARLPROLYRDB-UHFFFAOYSA-N
XLogP3.97
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2,4-dimethylbenzamide;2-[4-(trifluoromethyl)phenyl]ethenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylbenzamide;2-[4-(trifluoromethyl)phenyl]ethenesulfonic acid?
The IUPAC name of 2,4-dimethylbenzamide;2-[4-(trifluoromethyl)phenyl]ethenesulfonic acid (CID 174549666) is 2,4-dimethylbenzamide;2-[4-(trifluoromethyl)phenyl]ethenesulfonic acid.
What is the SMILES notation for 2,4-dimethylbenzamide;2-[4-(trifluoromethyl)phenyl]ethenesulfonic acid?
The canonical SMILES for 2,4-dimethylbenzamide;2-[4-(trifluoromethyl)phenyl]ethenesulfonic acid is Cc1ccc(C(N)=O)c(C)c1.O=S(=O)(O)C=Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2,4-dimethylbenzamide;2-[4-(trifluoromethyl)phenyl]ethenesulfonic acid?
The InChIKey is VKSARLPROLYRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O3S.C9H11NO/c10-9(11,12)8-3-1-7(2-4-8)5-6-16(13,14)15;1-6-3-4-8(9(10)11)7(2)5-6/h1-6H,(H,13,14,15);3-5H,1-2H3,(H2,10,11).
What are the key properties of 2,4-dimethylbenzamide;2-[4-(trifluoromethyl)phenyl]ethenesulfonic acid?
2,4-dimethylbenzamide;2-[4-(trifluoromethyl)phenyl]ethenesulfonic acid has a molecular weight of 401.41 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylbenzamide;2-[4-(trifluoromethyl)phenyl]ethenesulfonic acid is sourced from PubChem (CID 174549666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).