4-bromo-2-chlorobenzamide;(E)-2-(2-chlorophenyl)ethenesulfonic acid

C15H12BrCl2NO4S — CID 87701258

IUPAC4-bromo-2-chlorobenzamide;(E)-2-(2-chlorophenyl)ethenesulfonic acid
SMILESNC(=O)c1ccc(Br)cc1Cl.O=S(=O)(O)/C=C/c1ccccc1Cl
InChIInChI=1S/C8H7ClO3S.C7H5BrClNO/c9-8-4-2-1-3-7(8)5-6-13(10,11)12;8-4-1-2-5(7(10)11)6(9)3-4/h1-6H,(H,10,11,12);1-3H,(H2,10,11)/b6-5+;
InChIKeyRMFHQYCFPWONCT-IPZCTEOASA-N
MW453.14 g/mol
LogP4.40
Rot. Bonds3

About 4-bromo-2-chlorobenzamide;(E)-2-(2-chlorophenyl)ethenesulfonic acid

4-bromo-2-chlorobenzamide;(E)-2-(2-chlorophenyl)ethenesulfonic acid (PubChem CID 87701258) has the molecular formula C15H12BrCl2NO4S and a molecular weight of 453.14 g/mol. Its IUPAC name is 4-bromo-2-chlorobenzamide;(E)-2-(2-chlorophenyl)ethenesulfonic acid.

Molecular Properties

Compound Name4-bromo-2-chlorobenzamide;(E)-2-(2-chlorophenyl)ethenesulfonic acid
PubChem CID87701258
Molecular FormulaC15H12BrCl2NO4S
Molecular Weight453.14 g/mol
Exact Mass450.90
IUPAC Name4-bromo-2-chlorobenzamide;(E)-2-(2-chlorophenyl)ethenesulfonic acid
SMILESNC(=O)c1ccc(Br)cc1Cl.O=S(=O)(O)/C=C/c1ccccc1Cl
InChIInChI=1S/C8H7ClO3S.C7H5BrClNO/c9-8-4-2-1-3-7(8)5-6-13(10,11)12;8-4-1-2-5(7(10)11)6(9)3-4/h1-6H,(H,10,11,12);1-3H,(H2,10,11)/b6-5+;
InChIKeyRMFHQYCFPWONCT-IPZCTEOASA-N
XLogP4.40
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.14
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-fluorobenzamide;(E)-2-(2-chlorophenyl)ethenesulfonic acid
CID 87831163
2-bromo-4-methylbenzamide;(E)-2-(2-chlorophenyl)ethenesulfonic acid
CID 87833134
4-bromo-2-chlorobenzamide;2-(3-chlorophenyl)ethenesulfonic acid
CID 174549658
4-bromo-2-chlorobenzamide;(E)-2-pyridin-3-ylethenesulfonic acid
CID 87641690
2-bromo-4-fluorobenzamide;(E)-2-(2-methoxyphenyl)ethenesulfonic acid
CID 87831780
(E)-2-(4-bromo-2-chlorophenyl)ethenesulfonamide
CID 82779692
2-chloro-4-fluorobenzamide;2-(3-chlorophenyl)ethenesulfonic acid
CID 174564812
2,4-dichlorobenzamide;(E)-2-(3-hydroxyphenyl)ethenesulfonic acid
CID 87701295
2-bromo-4-fluorobenzamide;2-(3-chlorophenyl)ethenesulfonic acid
CID 174564696
2-[4-bromo-2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]phenoxy]acetamide
CID 52920562
sodium (2-bromo-4-fluorobenzoyl)-[(E)-2-(2-chlorophenyl)ethenyl]sulfonylazanide
CID 23700195
N'-amino-4-bromo-2-chlorobenzenecarboximidamide
CID 61361774

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chlorobenzamide;(E)-2-(2-chlorophenyl)ethenesulfonic acid?
The IUPAC name of 4-bromo-2-chlorobenzamide;(E)-2-(2-chlorophenyl)ethenesulfonic acid (CID 87701258) is 4-bromo-2-chlorobenzamide;(E)-2-(2-chlorophenyl)ethenesulfonic acid.
What is the SMILES notation for 4-bromo-2-chlorobenzamide;(E)-2-(2-chlorophenyl)ethenesulfonic acid?
The canonical SMILES for 4-bromo-2-chlorobenzamide;(E)-2-(2-chlorophenyl)ethenesulfonic acid is NC(=O)c1ccc(Br)cc1Cl.O=S(=O)(O)/C=C/c1ccccc1Cl.
What is the InChIKey of 4-bromo-2-chlorobenzamide;(E)-2-(2-chlorophenyl)ethenesulfonic acid?
The InChIKey is RMFHQYCFPWONCT-IPZCTEOASA-N. The full InChI is InChI=1S/C8H7ClO3S.C7H5BrClNO/c9-8-4-2-1-3-7(8)5-6-13(10,11)12;8-4-1-2-5(7(10)11)6(9)3-4/h1-6H,(H,10,11,12);1-3H,(H2,10,11)/b6-5+;.
What are the key properties of 4-bromo-2-chlorobenzamide;(E)-2-(2-chlorophenyl)ethenesulfonic acid?
4-bromo-2-chlorobenzamide;(E)-2-(2-chlorophenyl)ethenesulfonic acid has a molecular weight of 453.14 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chlorobenzamide;(E)-2-(2-chlorophenyl)ethenesulfonic acid is sourced from PubChem (CID 87701258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).