2-bromo-4-fluorobenzamide;2-(3-chlorophenyl)ethenesulfonic acid

C15H12BrClFNO4S — CID 174564696

IUPAC2-bromo-4-fluorobenzamide;2-(3-chlorophenyl)ethenesulfonic acid
SMILESNC(=O)c1ccc(F)cc1Br.O=S(=O)(O)C=Cc1cccc(Cl)c1
InChIInChI=1S/C8H7ClO3S.C7H5BrFNO/c9-8-3-1-2-7(6-8)4-5-13(10,11)12;8-6-3-4(9)1-2-5(6)7(10)11/h1-6H,(H,10,11,12);1-3H,(H2,10,11)
InChIKeyIVCUJKLCHZQXPZ-UHFFFAOYSA-N
MW436.69 g/mol
LogP3.89
Rot. Bonds3

About 2-bromo-4-fluorobenzamide;2-(3-chlorophenyl)ethenesulfonic acid

2-bromo-4-fluorobenzamide;2-(3-chlorophenyl)ethenesulfonic acid (PubChem CID 174564696) has the molecular formula C15H12BrClFNO4S and a molecular weight of 436.69 g/mol. Its IUPAC name is 2-bromo-4-fluorobenzamide;2-(3-chlorophenyl)ethenesulfonic acid.

Molecular Properties

Compound Name2-bromo-4-fluorobenzamide;2-(3-chlorophenyl)ethenesulfonic acid
PubChem CID174564696
Molecular FormulaC15H12BrClFNO4S
Molecular Weight436.69 g/mol
Exact Mass434.93
IUPAC Name2-bromo-4-fluorobenzamide;2-(3-chlorophenyl)ethenesulfonic acid
SMILESNC(=O)c1ccc(F)cc1Br.O=S(=O)(O)C=Cc1cccc(Cl)c1
InChIInChI=1S/C8H7ClO3S.C7H5BrFNO/c9-8-3-1-2-7(6-8)4-5-13(10,11)12;8-6-3-4(9)1-2-5(6)7(10)11/h1-6H,(H,10,11,12);1-3H,(H2,10,11)
InChIKeyIVCUJKLCHZQXPZ-UHFFFAOYSA-N
XLogP3.89
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.69
LogP ≤ 53.89
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-chloro-4-fluorobenzamide;2-(3-chlorophenyl)ethenesulfonic acid
CID 174564812
4-bromo-2-chlorobenzamide;2-(3-chlorophenyl)ethenesulfonic acid
CID 174549658
2-bromo-4-fluorobenzamide;(E)-2-(2-chlorophenyl)ethenesulfonic acid
CID 87831163
4-chloro-2-methoxybenzamide;(E)-2-(3-chlorophenyl)ethenesulfonic acid
CID 87831497
2-bromo-4-fluorobenzamide;(E)-2-(2-methoxyphenyl)ethenesulfonic acid
CID 87831780
2,4-bis(trifluoromethyl)benzamide;(E)-2-(3-chlorophenyl)ethenesulfonic acid
CID 87831752
2,4-dichlorobenzamide;(E)-2-(3-hydroxyphenyl)ethenesulfonic acid
CID 87701295
2-chloro-4-fluorobenzamide;2-[4-(trifluoromethoxy)phenyl]ethenesulfonic acid
CID 174564704
2-bromo-4-methylbenzamide;(E)-2-(2-chlorophenyl)ethenesulfonic acid
CID 87833134
N-[2-(3-chlorophenyl)ethenylsulfonyl]-4-fluoro-2-(trifluoromethyl)benzamide
CID 69431084
4-bromo-2-chlorobenzamide;(E)-2-pyridin-3-ylethenesulfonic acid
CID 87641690
2-bromo-4-fluorobenzamide;thiophen-3-yl ethenesulfonate
CID 175254582

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluorobenzamide;2-(3-chlorophenyl)ethenesulfonic acid?
The IUPAC name of 2-bromo-4-fluorobenzamide;2-(3-chlorophenyl)ethenesulfonic acid (CID 174564696) is 2-bromo-4-fluorobenzamide;2-(3-chlorophenyl)ethenesulfonic acid.
What is the SMILES notation for 2-bromo-4-fluorobenzamide;2-(3-chlorophenyl)ethenesulfonic acid?
The canonical SMILES for 2-bromo-4-fluorobenzamide;2-(3-chlorophenyl)ethenesulfonic acid is NC(=O)c1ccc(F)cc1Br.O=S(=O)(O)C=Cc1cccc(Cl)c1.
What is the InChIKey of 2-bromo-4-fluorobenzamide;2-(3-chlorophenyl)ethenesulfonic acid?
The InChIKey is IVCUJKLCHZQXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO3S.C7H5BrFNO/c9-8-3-1-2-7(6-8)4-5-13(10,11)12;8-6-3-4(9)1-2-5(6)7(10)11/h1-6H,(H,10,11,12);1-3H,(H2,10,11).
What are the key properties of 2-bromo-4-fluorobenzamide;2-(3-chlorophenyl)ethenesulfonic acid?
2-bromo-4-fluorobenzamide;2-(3-chlorophenyl)ethenesulfonic acid has a molecular weight of 436.69 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluorobenzamide;2-(3-chlorophenyl)ethenesulfonic acid is sourced from PubChem (CID 174564696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).