2,4-dichlorobenzamide;(E)-2-(3-hydroxyphenyl)ethenesulfonic acid

C15H13Cl2NO5S — CID 87701295

IUPAC2,4-dichlorobenzamide;(E)-2-(3-hydroxyphenyl)ethenesulfonic acid
SMILESNC(=O)c1ccc(Cl)cc1Cl.O=S(=O)(O)/C=C/c1cccc(O)c1
InChIInChI=1S/C8H8O4S.C7H5Cl2NO/c9-8-3-1-2-7(6-8)4-5-13(10,11)12;8-4-1-2-5(7(10)11)6(9)3-4/h1-6,9H,(H,10,11,12);1-3H,(H2,10,11)/b5-4+;
InChIKeyZMTJPLPFGQVHBV-FXRZFVDSSA-N
MW390.24 g/mol
LogP3.34
Rot. Bonds3

About 2,4-dichlorobenzamide;(E)-2-(3-hydroxyphenyl)ethenesulfonic acid

2,4-dichlorobenzamide;(E)-2-(3-hydroxyphenyl)ethenesulfonic acid (PubChem CID 87701295) has the molecular formula C15H13Cl2NO5S and a molecular weight of 390.24 g/mol. Its IUPAC name is 2,4-dichlorobenzamide;(E)-2-(3-hydroxyphenyl)ethenesulfonic acid.

Molecular Properties

Compound Name2,4-dichlorobenzamide;(E)-2-(3-hydroxyphenyl)ethenesulfonic acid
PubChem CID87701295
Molecular FormulaC15H13Cl2NO5S
Molecular Weight390.24 g/mol
Exact Mass388.99
IUPAC Name2,4-dichlorobenzamide;(E)-2-(3-hydroxyphenyl)ethenesulfonic acid
SMILESNC(=O)c1ccc(Cl)cc1Cl.O=S(=O)(O)/C=C/c1cccc(O)c1
InChIInChI=1S/C8H8O4S.C7H5Cl2NO/c9-8-3-1-2-7(6-8)4-5-13(10,11)12;8-4-1-2-5(7(10)11)6(9)3-4/h1-6,9H,(H,10,11,12);1-3H,(H2,10,11)/b5-4+;
InChIKeyZMTJPLPFGQVHBV-FXRZFVDSSA-N
XLogP3.34
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.24
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,4-dichlorobenzamide;(E)-2-(3-hydroxyphenyl)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-dichlorobenzamide;(E)-2-(3-hydroxyphenyl)ethenesulfonic acid?
The IUPAC name of 2,4-dichlorobenzamide;(E)-2-(3-hydroxyphenyl)ethenesulfonic acid (CID 87701295) is 2,4-dichlorobenzamide;(E)-2-(3-hydroxyphenyl)ethenesulfonic acid.
What is the SMILES notation for 2,4-dichlorobenzamide;(E)-2-(3-hydroxyphenyl)ethenesulfonic acid?
The canonical SMILES for 2,4-dichlorobenzamide;(E)-2-(3-hydroxyphenyl)ethenesulfonic acid is NC(=O)c1ccc(Cl)cc1Cl.O=S(=O)(O)/C=C/c1cccc(O)c1.
What is the InChIKey of 2,4-dichlorobenzamide;(E)-2-(3-hydroxyphenyl)ethenesulfonic acid?
The InChIKey is ZMTJPLPFGQVHBV-FXRZFVDSSA-N. The full InChI is InChI=1S/C8H8O4S.C7H5Cl2NO/c9-8-3-1-2-7(6-8)4-5-13(10,11)12;8-4-1-2-5(7(10)11)6(9)3-4/h1-6,9H,(H,10,11,12);1-3H,(H2,10,11)/b5-4+;.
What are the key properties of 2,4-dichlorobenzamide;(E)-2-(3-hydroxyphenyl)ethenesulfonic acid?
2,4-dichlorobenzamide;(E)-2-(3-hydroxyphenyl)ethenesulfonic acid has a molecular weight of 390.24 g/mol, XLogP of 3.34, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichlorobenzamide;(E)-2-(3-hydroxyphenyl)ethenesulfonic acid is sourced from PubChem (CID 87701295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).