2,4-bis(trifluoromethyl)benzamide;(E)-2-(3-chlorophenyl)ethenesulfonic acid

C17H12ClF6NO4S — CID 87831752

IUPAC2,4-bis(trifluoromethyl)benzamide;(E)-2-(3-chlorophenyl)ethenesulfonic acid
SMILESNC(=O)c1ccc(C(F)(F)F)cc1C(F)(F)F.O=S(=O)(O)/C=C/c1cccc(Cl)c1
InChIInChI=1S/C9H5F6NO.C8H7ClO3S/c10-8(11,12)4-1-2-5(7(16)17)6(3-4)9(13,14)15;9-8-3-1-2-7(6-8)4-5-13(10,11)12/h1-3H,(H2,16,17);1-6H,(H,10,11,12)/b;5-4+
InChIKeyVIEHGIDEWSXIQE-RCKHEGBHSA-N
MW475.79 g/mol
LogP5.02
Rot. Bonds3

About 2,4-bis(trifluoromethyl)benzamide;(E)-2-(3-chlorophenyl)ethenesulfonic acid

2,4-bis(trifluoromethyl)benzamide;(E)-2-(3-chlorophenyl)ethenesulfonic acid (PubChem CID 87831752) has the molecular formula C17H12ClF6NO4S and a molecular weight of 475.79 g/mol. Its IUPAC name is 2,4-bis(trifluoromethyl)benzamide;(E)-2-(3-chlorophenyl)ethenesulfonic acid.

Molecular Properties

Compound Name2,4-bis(trifluoromethyl)benzamide;(E)-2-(3-chlorophenyl)ethenesulfonic acid
PubChem CID87831752
Molecular FormulaC17H12ClF6NO4S
Molecular Weight475.79 g/mol
Exact Mass475.01
IUPAC Name2,4-bis(trifluoromethyl)benzamide;(E)-2-(3-chlorophenyl)ethenesulfonic acid
SMILESNC(=O)c1ccc(C(F)(F)F)cc1C(F)(F)F.O=S(=O)(O)/C=C/c1cccc(Cl)c1
InChIInChI=1S/C9H5F6NO.C8H7ClO3S/c10-8(11,12)4-1-2-5(7(16)17)6(3-4)9(13,14)15;9-8-3-1-2-7(6-8)4-5-13(10,11)12/h1-3H,(H2,16,17);1-6H,(H,10,11,12)/b;5-4+
InChIKeyVIEHGIDEWSXIQE-RCKHEGBHSA-N
XLogP5.02
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.79
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,4-bis(trifluoromethyl)benzamide;(E)-2-(3-chlorophenyl)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-bis(trifluoromethyl)benzamide;(E)-2-(3-chlorophenyl)ethenesulfonic acid?
The IUPAC name of 2,4-bis(trifluoromethyl)benzamide;(E)-2-(3-chlorophenyl)ethenesulfonic acid (CID 87831752) is 2,4-bis(trifluoromethyl)benzamide;(E)-2-(3-chlorophenyl)ethenesulfonic acid.
What is the SMILES notation for 2,4-bis(trifluoromethyl)benzamide;(E)-2-(3-chlorophenyl)ethenesulfonic acid?
The canonical SMILES for 2,4-bis(trifluoromethyl)benzamide;(E)-2-(3-chlorophenyl)ethenesulfonic acid is NC(=O)c1ccc(C(F)(F)F)cc1C(F)(F)F.O=S(=O)(O)/C=C/c1cccc(Cl)c1.
What is the InChIKey of 2,4-bis(trifluoromethyl)benzamide;(E)-2-(3-chlorophenyl)ethenesulfonic acid?
The InChIKey is VIEHGIDEWSXIQE-RCKHEGBHSA-N. The full InChI is InChI=1S/C9H5F6NO.C8H7ClO3S/c10-8(11,12)4-1-2-5(7(16)17)6(3-4)9(13,14)15;9-8-3-1-2-7(6-8)4-5-13(10,11)12/h1-3H,(H2,16,17);1-6H,(H,10,11,12)/b;5-4+.
What are the key properties of 2,4-bis(trifluoromethyl)benzamide;(E)-2-(3-chlorophenyl)ethenesulfonic acid?
2,4-bis(trifluoromethyl)benzamide;(E)-2-(3-chlorophenyl)ethenesulfonic acid has a molecular weight of 475.79 g/mol, XLogP of 5.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(trifluoromethyl)benzamide;(E)-2-(3-chlorophenyl)ethenesulfonic acid is sourced from PubChem (CID 87831752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).