2-(3-bromo-4-fluorophenyl)-3-sulfamoylbenzenesulfonic acid

C12H9BrFNO5S2 — CID 150494548

IUPAC2-(3-bromo-4-fluorophenyl)-3-sulfamoylbenzenesulfonic acid
SMILESNS(=O)(=O)c1cccc(S(=O)(=O)O)c1-c1ccc(F)c(Br)c1
InChIInChI=1S/C12H9BrFNO5S2/c13-8-6-7(4-5-9(8)14)12-10(21(15,16)17)2-1-3-11(12)22(18,19)20/h1-6H,(H2,15,16,17)(H,18,19,20)
InChIKeyHWMYIZONUOLZLB-UHFFFAOYSA-N
MW410.24 g/mol
LogP2.15
Rot. Bonds3

About 2-(3-bromo-4-fluorophenyl)-3-sulfamoylbenzenesulfonic acid

2-(3-bromo-4-fluorophenyl)-3-sulfamoylbenzenesulfonic acid (PubChem CID 150494548) has the molecular formula C12H9BrFNO5S2 and a molecular weight of 410.24 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenyl)-3-sulfamoylbenzenesulfonic acid.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenyl)-3-sulfamoylbenzenesulfonic acid
PubChem CID150494548
Molecular FormulaC12H9BrFNO5S2
Molecular Weight410.24 g/mol
Exact Mass408.91
IUPAC Name2-(3-bromo-4-fluorophenyl)-3-sulfamoylbenzenesulfonic acid
SMILESNS(=O)(=O)c1cccc(S(=O)(=O)O)c1-c1ccc(F)c(Br)c1
InChIInChI=1S/C12H9BrFNO5S2/c13-8-6-7(4-5-9(8)14)12-10(21(15,16)17)2-1-3-11(12)22(18,19)20/h1-6H,(H2,15,16,17)(H,18,19,20)
InChIKeyHWMYIZONUOLZLB-UHFFFAOYSA-N
XLogP2.15
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.24
LogP ≤ 52.15
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-(3-fluoro-4-hydroxyphenyl)-3-sulfamoylbenzenesulfonic acid
CID 151195797
2-(3-fluoro-5-iodophenyl)-3-sulfamoylbenzenesulfonic acid
CID 151058516
2-(2-bromo-6-fluoro-4-nitrophenyl)-3-sulfamoylbenzenesulfonic acid
CID 151310907
2-[3-fluoro-5-(2-phenylethyl)phenyl]-3-sulfamoylbenzenesulfonic acid
CID 174559040
2-(3-fluoro-2-propan-2-ylphenyl)-3-sulfamoylbenzenesulfonic acid
CID 150255452
2-bromo-1-fluoro-4-phenylbenzene
CID 2773367
biphenylene-1,5-disulfonic acid
CID 165163925
2-(3-bromo-4-fluorophenoxy)pyridine-3-sulfonamide
CID 112573154
2-fluoro-4-sulfamoylbenzenesulfonic acid
CID 174894500
benzene;2-fluorobenzenesulfonic acid
CID 174946544
2-bromo-5-fluoro-4-hydroxybenzenesulfonamide
CID 119014938
2-fluoro-5-(4-methoxyphenyl)-3-sulfamoylbenzenesulfonic acid
CID 172763228

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenyl)-3-sulfamoylbenzenesulfonic acid?
The IUPAC name of 2-(3-bromo-4-fluorophenyl)-3-sulfamoylbenzenesulfonic acid (CID 150494548) is 2-(3-bromo-4-fluorophenyl)-3-sulfamoylbenzenesulfonic acid.
What is the SMILES notation for 2-(3-bromo-4-fluorophenyl)-3-sulfamoylbenzenesulfonic acid?
The canonical SMILES for 2-(3-bromo-4-fluorophenyl)-3-sulfamoylbenzenesulfonic acid is NS(=O)(=O)c1cccc(S(=O)(=O)O)c1-c1ccc(F)c(Br)c1.
What is the InChIKey of 2-(3-bromo-4-fluorophenyl)-3-sulfamoylbenzenesulfonic acid?
The InChIKey is HWMYIZONUOLZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFNO5S2/c13-8-6-7(4-5-9(8)14)12-10(21(15,16)17)2-1-3-11(12)22(18,19)20/h1-6H,(H2,15,16,17)(H,18,19,20).
What are the key properties of 2-(3-bromo-4-fluorophenyl)-3-sulfamoylbenzenesulfonic acid?
2-(3-bromo-4-fluorophenyl)-3-sulfamoylbenzenesulfonic acid has a molecular weight of 410.24 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluorophenyl)-3-sulfamoylbenzenesulfonic acid is sourced from PubChem (CID 150494548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).