2,4-dichlorobenzamide;(E)-2-[4-(trifluoromethoxy)phenyl]ethenesulfonic acid

C16H12Cl2F3NO5S — CID 87701448

IUPAC2,4-dichlorobenzamide;(E)-2-[4-(trifluoromethoxy)phenyl]ethenesulfonic acid
SMILESNC(=O)c1ccc(Cl)cc1Cl.O=S(=O)(O)/C=C/c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C9H7F3O4S.C7H5Cl2NO/c10-9(11,12)16-8-3-1-7(2-4-8)5-6-17(13,14)15;8-4-1-2-5(7(10)11)6(9)3-4/h1-6H,(H,13,14,15);1-3H,(H2,10,11)/b6-5+;
InChIKeyJKNSDOFWZPARPL-IPZCTEOASA-N
MW458.24 g/mol
LogP4.54
Rot. Bonds4

About 2,4-dichlorobenzamide;(E)-2-[4-(trifluoromethoxy)phenyl]ethenesulfonic acid

2,4-dichlorobenzamide;(E)-2-[4-(trifluoromethoxy)phenyl]ethenesulfonic acid (PubChem CID 87701448) has the molecular formula C16H12Cl2F3NO5S and a molecular weight of 458.24 g/mol. Its IUPAC name is 2,4-dichlorobenzamide;(E)-2-[4-(trifluoromethoxy)phenyl]ethenesulfonic acid.

Molecular Properties

Compound Name2,4-dichlorobenzamide;(E)-2-[4-(trifluoromethoxy)phenyl]ethenesulfonic acid
PubChem CID87701448
Molecular FormulaC16H12Cl2F3NO5S
Molecular Weight458.24 g/mol
Exact Mass456.98
IUPAC Name2,4-dichlorobenzamide;(E)-2-[4-(trifluoromethoxy)phenyl]ethenesulfonic acid
SMILESNC(=O)c1ccc(Cl)cc1Cl.O=S(=O)(O)/C=C/c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C9H7F3O4S.C7H5Cl2NO/c10-9(11,12)16-8-3-1-7(2-4-8)5-6-17(13,14)15;8-4-1-2-5(7(10)11)6(9)3-4/h1-6H,(H,13,14,15);1-3H,(H2,10,11)/b6-5+;
InChIKeyJKNSDOFWZPARPL-IPZCTEOASA-N
XLogP4.54
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.24
LogP ≤ 54.54
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-[4-(trifluoromethoxy)phenyl]ethenesulfonic acid?
The IUPAC name of 2,4-dichlorobenzamide;(E)-2-[4-(trifluoromethoxy)phenyl]ethenesulfonic acid (CID 87701448) is 2,4-dichlorobenzamide;(E)-2-[4-(trifluoromethoxy)phenyl]ethenesulfonic acid.
What is the SMILES notation for 2,4-dichlorobenzamide;(E)-2-[4-(trifluoromethoxy)phenyl]ethenesulfonic acid?
The canonical SMILES for 2,4-dichlorobenzamide;(E)-2-[4-(trifluoromethoxy)phenyl]ethenesulfonic acid is NC(=O)c1ccc(Cl)cc1Cl.O=S(=O)(O)/C=C/c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2,4-dichlorobenzamide;(E)-2-[4-(trifluoromethoxy)phenyl]ethenesulfonic acid?
The InChIKey is JKNSDOFWZPARPL-IPZCTEOASA-N. The full InChI is InChI=1S/C9H7F3O4S.C7H5Cl2NO/c10-9(11,12)16-8-3-1-7(2-4-8)5-6-17(13,14)15;8-4-1-2-5(7(10)11)6(9)3-4/h1-6H,(H,13,14,15);1-3H,(H2,10,11)/b6-5+;.
What are the key properties of 2,4-dichlorobenzamide;(E)-2-[4-(trifluoromethoxy)phenyl]ethenesulfonic acid?
2,4-dichlorobenzamide;(E)-2-[4-(trifluoromethoxy)phenyl]ethenesulfonic acid has a molecular weight of 458.24 g/mol, XLogP of 4.54, 4 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-[4-(trifluoromethoxy)phenyl]ethenesulfonic acid is sourced from PubChem (CID 87701448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).