2-bromo-4-fluorobenzamide;(E)-2-(2-methoxyphenyl)ethenesulfonic acid

C16H15BrFNO5S — CID 87831780

IUPAC2-bromo-4-fluorobenzamide;(E)-2-(2-methoxyphenyl)ethenesulfonic acid
SMILESCOc1ccccc1/C=C/S(=O)(=O)O.NC(=O)c1ccc(F)cc1Br
InChIInChI=1S/C9H10O4S.C7H5BrFNO/c1-13-9-5-3-2-4-8(9)6-7-14(10,11)12;8-6-3-4(9)1-2-5(6)7(10)11/h2-7H,1H3,(H,10,11,12);1-3H,(H2,10,11)/b7-6+;
InChIKeyIOWILIKVIDCRLN-UHDJGPCESA-N
MW432.27 g/mol
LogP3.24
Rot. Bonds4

About 2-bromo-4-fluorobenzamide;(E)-2-(2-methoxyphenyl)ethenesulfonic acid

2-bromo-4-fluorobenzamide;(E)-2-(2-methoxyphenyl)ethenesulfonic acid (PubChem CID 87831780) has the molecular formula C16H15BrFNO5S and a molecular weight of 432.27 g/mol. Its IUPAC name is 2-bromo-4-fluorobenzamide;(E)-2-(2-methoxyphenyl)ethenesulfonic acid.

Molecular Properties

Compound Name2-bromo-4-fluorobenzamide;(E)-2-(2-methoxyphenyl)ethenesulfonic acid
PubChem CID87831780
Molecular FormulaC16H15BrFNO5S
Molecular Weight432.27 g/mol
Exact Mass430.98
IUPAC Name2-bromo-4-fluorobenzamide;(E)-2-(2-methoxyphenyl)ethenesulfonic acid
SMILESCOc1ccccc1/C=C/S(=O)(=O)O.NC(=O)c1ccc(F)cc1Br
InChIInChI=1S/C9H10O4S.C7H5BrFNO/c1-13-9-5-3-2-4-8(9)6-7-14(10,11)12;8-6-3-4(9)1-2-5(6)7(10)11/h2-7H,1H3,(H,10,11,12);1-3H,(H2,10,11)/b7-6+;
InChIKeyIOWILIKVIDCRLN-UHDJGPCESA-N
XLogP3.24
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.27
LogP ≤ 53.24
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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Related Compounds

2-bromo-4-fluorobenzamide;(E)-2-(2-chlorophenyl)ethenesulfonic acid
CID 87831163
2-bromo-4-fluorobenzamide;2-(3-chlorophenyl)ethenesulfonic acid
CID 174564696
2-bromo-4-methylbenzamide;(E)-2-(2-chlorophenyl)ethenesulfonic acid
CID 87833134
2-chloro-4-fluoro-N-[(E)-2-(2-methoxyphenyl)ethenyl]sulfonylbenzamide
CID 15603191
1-(2,4-difluorophenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 75849637
1-methoxy-2-(2-methylsulfonylethenyl)benzene
CID 71427432
4-chloro-2-methoxybenzamide;(E)-2-(3-chlorophenyl)ethenesulfonic acid
CID 87831497
(2-bromo-4-fluorophenyl)-(5-fluoro-2-methoxyphenyl)methanone
CID 43339651
2-chloro-4-fluorobenzamide;2-(3-chlorophenyl)ethenesulfonic acid
CID 174564812
2-bromo-4-fluorobenzamide;thiophen-3-yl ethenesulfonate
CID 175254582
sodium (2-bromo-4-fluorobenzoyl)-[(E)-2-(2-chlorophenyl)ethenyl]sulfonylazanide
CID 23700195
2-bromo-4-fluorobenzamide;6-phenoxypyridine-3-sulfonic acid
CID 87659715

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluorobenzamide;(E)-2-(2-methoxyphenyl)ethenesulfonic acid?
The IUPAC name of 2-bromo-4-fluorobenzamide;(E)-2-(2-methoxyphenyl)ethenesulfonic acid (CID 87831780) is 2-bromo-4-fluorobenzamide;(E)-2-(2-methoxyphenyl)ethenesulfonic acid.
What is the SMILES notation for 2-bromo-4-fluorobenzamide;(E)-2-(2-methoxyphenyl)ethenesulfonic acid?
The canonical SMILES for 2-bromo-4-fluorobenzamide;(E)-2-(2-methoxyphenyl)ethenesulfonic acid is COc1ccccc1/C=C/S(=O)(=O)O.NC(=O)c1ccc(F)cc1Br.
What is the InChIKey of 2-bromo-4-fluorobenzamide;(E)-2-(2-methoxyphenyl)ethenesulfonic acid?
The InChIKey is IOWILIKVIDCRLN-UHDJGPCESA-N. The full InChI is InChI=1S/C9H10O4S.C7H5BrFNO/c1-13-9-5-3-2-4-8(9)6-7-14(10,11)12;8-6-3-4(9)1-2-5(6)7(10)11/h2-7H,1H3,(H,10,11,12);1-3H,(H2,10,11)/b7-6+;.
What are the key properties of 2-bromo-4-fluorobenzamide;(E)-2-(2-methoxyphenyl)ethenesulfonic acid?
2-bromo-4-fluorobenzamide;(E)-2-(2-methoxyphenyl)ethenesulfonic acid has a molecular weight of 432.27 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluorobenzamide;(E)-2-(2-methoxyphenyl)ethenesulfonic acid is sourced from PubChem (CID 87831780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).