2,4-dichlorobenzamide;(E)-2-[6-(trifluoromethyl)-3-pyridinyl]ethenesulfonic acid

C15H11Cl2F3N2O4S — CID 87641952

IUPAC2,4-dichlorobenzamide;(E)-2-[6-(trifluoromethyl)-3-pyridinyl]ethenesulfonic acid
SMILESNC(=O)c1ccc(Cl)cc1Cl.O=S(=O)(O)/C=C/c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C8H6F3NO3S.C7H5Cl2NO/c9-8(10,11)7-2-1-6(5-12-7)3-4-16(13,14)15;8-4-1-2-5(7(10)11)6(9)3-4/h1-5H,(H,13,14,15);1-3H,(H2,10,11)/b4-3+;
InChIKeyBEEUSRZWUILRIM-BJILWQEISA-N
MW443.23 g/mol
LogP4.05
Rot. Bonds3

About 2,4-dichlorobenzamide;(E)-2-[6-(trifluoromethyl)-3-pyridinyl]ethenesulfonic acid

2,4-dichlorobenzamide;(E)-2-[6-(trifluoromethyl)-3-pyridinyl]ethenesulfonic acid (PubChem CID 87641952) has the molecular formula C15H11Cl2F3N2O4S and a molecular weight of 443.23 g/mol. Its IUPAC name is 2,4-dichlorobenzamide;(E)-2-[6-(trifluoromethyl)-3-pyridinyl]ethenesulfonic acid.

Molecular Properties

Compound Name2,4-dichlorobenzamide;(E)-2-[6-(trifluoromethyl)-3-pyridinyl]ethenesulfonic acid
PubChem CID87641952
Molecular FormulaC15H11Cl2F3N2O4S
Molecular Weight443.23 g/mol
Exact Mass441.98
IUPAC Name2,4-dichlorobenzamide;(E)-2-[6-(trifluoromethyl)-3-pyridinyl]ethenesulfonic acid
SMILESNC(=O)c1ccc(Cl)cc1Cl.O=S(=O)(O)/C=C/c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C8H6F3NO3S.C7H5Cl2NO/c9-8(10,11)7-2-1-6(5-12-7)3-4-16(13,14)15;8-4-1-2-5(7(10)11)6(9)3-4/h1-5H,(H,13,14,15);1-3H,(H2,10,11)/b4-3+;
InChIKeyBEEUSRZWUILRIM-BJILWQEISA-N
XLogP4.05
TPSA110.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.23
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichlorobenzamide;(E)-2-[6-(trifluoromethyl)-3-pyridinyl]ethenesulfonic acid?
The IUPAC name of 2,4-dichlorobenzamide;(E)-2-[6-(trifluoromethyl)-3-pyridinyl]ethenesulfonic acid (CID 87641952) is 2,4-dichlorobenzamide;(E)-2-[6-(trifluoromethyl)-3-pyridinyl]ethenesulfonic acid.
What is the SMILES notation for 2,4-dichlorobenzamide;(E)-2-[6-(trifluoromethyl)-3-pyridinyl]ethenesulfonic acid?
The canonical SMILES for 2,4-dichlorobenzamide;(E)-2-[6-(trifluoromethyl)-3-pyridinyl]ethenesulfonic acid is NC(=O)c1ccc(Cl)cc1Cl.O=S(=O)(O)/C=C/c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 2,4-dichlorobenzamide;(E)-2-[6-(trifluoromethyl)-3-pyridinyl]ethenesulfonic acid?
The InChIKey is BEEUSRZWUILRIM-BJILWQEISA-N. The full InChI is InChI=1S/C8H6F3NO3S.C7H5Cl2NO/c9-8(10,11)7-2-1-6(5-12-7)3-4-16(13,14)15;8-4-1-2-5(7(10)11)6(9)3-4/h1-5H,(H,13,14,15);1-3H,(H2,10,11)/b4-3+;.
What are the key properties of 2,4-dichlorobenzamide;(E)-2-[6-(trifluoromethyl)-3-pyridinyl]ethenesulfonic acid?
2,4-dichlorobenzamide;(E)-2-[6-(trifluoromethyl)-3-pyridinyl]ethenesulfonic acid has a molecular weight of 443.23 g/mol, XLogP of 4.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichlorobenzamide;(E)-2-[6-(trifluoromethyl)-3-pyridinyl]ethenesulfonic acid is sourced from PubChem (CID 87641952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).