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

C15H12Cl2FNO4S — CID 174564812

IUPAC2-chloro-4-fluorobenzamide;2-(3-chlorophenyl)ethenesulfonic acid
SMILESNC(=O)c1ccc(F)cc1Cl.O=S(=O)(O)C=Cc1cccc(Cl)c1
InChIInChI=1S/C8H7ClO3S.C7H5ClFNO/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)
InChIKeyWOXSVKMXXOHCQQ-UHFFFAOYSA-N
MW392.24 g/mol
LogP3.78
Rot. Bonds3

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

2-chloro-4-fluorobenzamide;2-(3-chlorophenyl)ethenesulfonic acid (PubChem CID 174564812) has the molecular formula C15H12Cl2FNO4S and a molecular weight of 392.24 g/mol. Its IUPAC name is 2-chloro-4-fluorobenzamide;2-(3-chlorophenyl)ethenesulfonic acid.

Molecular Properties

Compound Name2-chloro-4-fluorobenzamide;2-(3-chlorophenyl)ethenesulfonic acid
PubChem CID174564812
Molecular FormulaC15H12Cl2FNO4S
Molecular Weight392.24 g/mol
Exact Mass390.98
IUPAC Name2-chloro-4-fluorobenzamide;2-(3-chlorophenyl)ethenesulfonic acid
SMILESNC(=O)c1ccc(F)cc1Cl.O=S(=O)(O)C=Cc1cccc(Cl)c1
InChIInChI=1S/C8H7ClO3S.C7H5ClFNO/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)
InChIKeyWOXSVKMXXOHCQQ-UHFFFAOYSA-N
XLogP3.78
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.24
LogP ≤ 53.78
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;2-(3-chlorophenyl)ethenesulfonic acid
CID 174564696
4-bromo-2-chlorobenzamide;2-(3-chlorophenyl)ethenesulfonic acid
CID 174549658
2,4-dichlorobenzamide;(E)-2-(3-hydroxyphenyl)ethenesulfonic acid
CID 87701295
4-chloro-2-methoxybenzamide;(E)-2-(3-chlorophenyl)ethenesulfonic acid
CID 87831497
2-chloro-4-fluorobenzamide;2-[4-(trifluoromethoxy)phenyl]ethenesulfonic acid
CID 174564704
2,4-bis(trifluoromethyl)benzamide;(E)-2-(3-chlorophenyl)ethenesulfonic acid
CID 87831752
2-bromo-4-fluorobenzamide;(E)-2-(2-chlorophenyl)ethenesulfonic acid
CID 87831163
N-[2-(3-chlorophenyl)ethenylsulfonyl]-4-fluoro-2-(trifluoromethyl)benzamide
CID 69431084
4-bromo-2-chlorobenzamide;(E)-2-pyridin-3-ylethenesulfonic acid
CID 87641690
1-(2,4-dichlorophenyl)-3-(3-fluorophenyl)prop-2-en-1-one
CID 5025678
2-chloro-4-fluoro-N-[(E)-2-(3-methoxyphenyl)ethenyl]sulfonylbenzamide
CID 15603189
2-bromo-4-fluorobenzamide;(E)-2-(2-methoxyphenyl)ethenesulfonic acid
CID 87831780

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluorobenzamide;2-(3-chlorophenyl)ethenesulfonic acid?
The IUPAC name of 2-chloro-4-fluorobenzamide;2-(3-chlorophenyl)ethenesulfonic acid (CID 174564812) is 2-chloro-4-fluorobenzamide;2-(3-chlorophenyl)ethenesulfonic acid.
What is the SMILES notation for 2-chloro-4-fluorobenzamide;2-(3-chlorophenyl)ethenesulfonic acid?
The canonical SMILES for 2-chloro-4-fluorobenzamide;2-(3-chlorophenyl)ethenesulfonic acid is NC(=O)c1ccc(F)cc1Cl.O=S(=O)(O)C=Cc1cccc(Cl)c1.
What is the InChIKey of 2-chloro-4-fluorobenzamide;2-(3-chlorophenyl)ethenesulfonic acid?
The InChIKey is WOXSVKMXXOHCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO3S.C7H5ClFNO/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-chloro-4-fluorobenzamide;2-(3-chlorophenyl)ethenesulfonic acid?
2-chloro-4-fluorobenzamide;2-(3-chlorophenyl)ethenesulfonic acid has a molecular weight of 392.24 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluorobenzamide;2-(3-chlorophenyl)ethenesulfonic acid is sourced from PubChem (CID 174564812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).