2-(2-bromo-6-fluoro-4-nitrophenyl)-3-sulfamoylbenzenesulfonic acid

C12H8BrFN2O7S2 — CID 151310907

IUPAC2-(2-bromo-6-fluoro-4-nitrophenyl)-3-sulfamoylbenzenesulfonic acid
SMILESNS(=O)(=O)c1cccc(S(=O)(=O)O)c1-c1c(F)cc([N+](=O)[O-])cc1Br
InChIInChI=1S/C12H8BrFN2O7S2/c13-7-4-6(16(17)18)5-8(14)11(7)12-9(24(15,19)20)2-1-3-10(12)25(21,22)23/h1-5H,(H2,15,19,20)(H,21,22,23)
InChIKeyOEKNEGOEYFNTRN-UHFFFAOYSA-N
MW455.24 g/mol
LogP2.06
Rot. Bonds4

About 2-(2-bromo-6-fluoro-4-nitrophenyl)-3-sulfamoylbenzenesulfonic acid

2-(2-bromo-6-fluoro-4-nitrophenyl)-3-sulfamoylbenzenesulfonic acid (PubChem CID 151310907) has the molecular formula C12H8BrFN2O7S2 and a molecular weight of 455.24 g/mol. Its IUPAC name is 2-(2-bromo-6-fluoro-4-nitrophenyl)-3-sulfamoylbenzenesulfonic acid.

Molecular Properties

Compound Name2-(2-bromo-6-fluoro-4-nitrophenyl)-3-sulfamoylbenzenesulfonic acid
PubChem CID151310907
Molecular FormulaC12H8BrFN2O7S2
Molecular Weight455.24 g/mol
Exact Mass453.89
IUPAC Name2-(2-bromo-6-fluoro-4-nitrophenyl)-3-sulfamoylbenzenesulfonic acid
SMILESNS(=O)(=O)c1cccc(S(=O)(=O)O)c1-c1c(F)cc([N+](=O)[O-])cc1Br
InChIInChI=1S/C12H8BrFN2O7S2/c13-7-4-6(16(17)18)5-8(14)11(7)12-9(24(15,19)20)2-1-3-10(12)25(21,22)23/h1-5H,(H2,15,19,20)(H,21,22,23)
InChIKeyOEKNEGOEYFNTRN-UHFFFAOYSA-N
XLogP2.06
TPSA157.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.24
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-bromo-4-fluorophenyl)-3-sulfamoylbenzenesulfonic acid
CID 150494548
2,3-difluoro-5-nitrobenzenesulfonamide
CID 63841468
2-(3-fluoro-4-hydroxyphenyl)-3-sulfamoylbenzenesulfonic acid
CID 151195797
2-fluoro-5-nitrobenzenesulfonic acid;hydrochloride
CID 174777146
1,2-dibromo-3-fluoro-5-nitrobenzene
CID 118841496
2-(3-fluoro-5-iodophenyl)-3-sulfamoylbenzenesulfonic acid
CID 151058516
2-(3-fluoro-2-propan-2-ylphenyl)-3-sulfamoylbenzenesulfonic acid
CID 150255452
6-nitro-9,10-dioxoanthracene-1-sulfonic acid
CID 21410236
2-bromo-4,6-dinitroaniline;sulfuric acid
CID 174616182
3-bromo-4-fluoro-2-nitrobenzenesulfonamide
CID 131342277
2-(2,6-difluoro-4-nitroanilino)ethanesulfonamide
CID 103828460
3-fluoro-2-(2-methylidenebutoxy)-5-nitrobenzenesulfonamide
CID 82915285

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-6-fluoro-4-nitrophenyl)-3-sulfamoylbenzenesulfonic acid?
The IUPAC name of 2-(2-bromo-6-fluoro-4-nitrophenyl)-3-sulfamoylbenzenesulfonic acid (CID 151310907) is 2-(2-bromo-6-fluoro-4-nitrophenyl)-3-sulfamoylbenzenesulfonic acid.
What is the SMILES notation for 2-(2-bromo-6-fluoro-4-nitrophenyl)-3-sulfamoylbenzenesulfonic acid?
The canonical SMILES for 2-(2-bromo-6-fluoro-4-nitrophenyl)-3-sulfamoylbenzenesulfonic acid is NS(=O)(=O)c1cccc(S(=O)(=O)O)c1-c1c(F)cc([N+](=O)[O-])cc1Br.
What is the InChIKey of 2-(2-bromo-6-fluoro-4-nitrophenyl)-3-sulfamoylbenzenesulfonic acid?
The InChIKey is OEKNEGOEYFNTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrFN2O7S2/c13-7-4-6(16(17)18)5-8(14)11(7)12-9(24(15,19)20)2-1-3-10(12)25(21,22)23/h1-5H,(H2,15,19,20)(H,21,22,23).
What are the key properties of 2-(2-bromo-6-fluoro-4-nitrophenyl)-3-sulfamoylbenzenesulfonic acid?
2-(2-bromo-6-fluoro-4-nitrophenyl)-3-sulfamoylbenzenesulfonic acid has a molecular weight of 455.24 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-6-fluoro-4-nitrophenyl)-3-sulfamoylbenzenesulfonic acid is sourced from PubChem (CID 151310907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).