2,4-dichlorobenzamide;(E)-2-(2-methoxyphenyl)ethenesulfonic acid

C16H15Cl2NO5S — CID 87701116

IUPAC2,4-dichlorobenzamide;(E)-2-(2-methoxyphenyl)ethenesulfonic acid
SMILESCOc1ccccc1/C=C/S(=O)(=O)O.NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C9H10O4S.C7H5Cl2NO/c1-13-9-5-3-2-4-8(9)6-7-14(10,11)12;8-4-1-2-5(7(10)11)6(9)3-4/h2-7H,1H3,(H,10,11,12);1-3H,(H2,10,11)/b7-6+;
InChIKeyAZUZBHCBGDBALZ-UHDJGPCESA-N
MW404.27 g/mol
LogP3.65
Rot. Bonds4

About 2,4-dichlorobenzamide;(E)-2-(2-methoxyphenyl)ethenesulfonic acid

2,4-dichlorobenzamide;(E)-2-(2-methoxyphenyl)ethenesulfonic acid (PubChem CID 87701116) has the molecular formula C16H15Cl2NO5S and a molecular weight of 404.27 g/mol. Its IUPAC name is 2,4-dichlorobenzamide;(E)-2-(2-methoxyphenyl)ethenesulfonic acid.

Molecular Properties

Compound Name2,4-dichlorobenzamide;(E)-2-(2-methoxyphenyl)ethenesulfonic acid
PubChem CID87701116
Molecular FormulaC16H15Cl2NO5S
Molecular Weight404.27 g/mol
Exact Mass403.00
IUPAC Name2,4-dichlorobenzamide;(E)-2-(2-methoxyphenyl)ethenesulfonic acid
SMILESCOc1ccccc1/C=C/S(=O)(=O)O.NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C9H10O4S.C7H5Cl2NO/c1-13-9-5-3-2-4-8(9)6-7-14(10,11)12;8-4-1-2-5(7(10)11)6(9)3-4/h2-7H,1H3,(H,10,11,12);1-3H,(H2,10,11)/b7-6+;
InChIKeyAZUZBHCBGDBALZ-UHDJGPCESA-N
XLogP3.65
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.27
LogP ≤ 53.65
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-(2-methoxyphenyl)ethenesulfonic acid?
The IUPAC name of 2,4-dichlorobenzamide;(E)-2-(2-methoxyphenyl)ethenesulfonic acid (CID 87701116) is 2,4-dichlorobenzamide;(E)-2-(2-methoxyphenyl)ethenesulfonic acid.
What is the SMILES notation for 2,4-dichlorobenzamide;(E)-2-(2-methoxyphenyl)ethenesulfonic acid?
The canonical SMILES for 2,4-dichlorobenzamide;(E)-2-(2-methoxyphenyl)ethenesulfonic acid is COc1ccccc1/C=C/S(=O)(=O)O.NC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichlorobenzamide;(E)-2-(2-methoxyphenyl)ethenesulfonic acid?
The InChIKey is AZUZBHCBGDBALZ-UHDJGPCESA-N. The full InChI is InChI=1S/C9H10O4S.C7H5Cl2NO/c1-13-9-5-3-2-4-8(9)6-7-14(10,11)12;8-4-1-2-5(7(10)11)6(9)3-4/h2-7H,1H3,(H,10,11,12);1-3H,(H2,10,11)/b7-6+;.
What are the key properties of 2,4-dichlorobenzamide;(E)-2-(2-methoxyphenyl)ethenesulfonic acid?
2,4-dichlorobenzamide;(E)-2-(2-methoxyphenyl)ethenesulfonic acid has a molecular weight of 404.27 g/mol, XLogP of 3.65, 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-(2-methoxyphenyl)ethenesulfonic acid is sourced from PubChem (CID 87701116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).