4-(4-bromo-2-fluorophenoxy)-3-nitrobenzenesulfonamide

C12H8BrFN2O5S — CID 9112472

IUPAC4-(4-bromo-2-fluorophenoxy)-3-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Oc2ccc(Br)cc2F)c([N+](=O)[O-])c1
InChIInChI=1S/C12H8BrFN2O5S/c13-7-1-3-11(9(14)5-7)21-12-4-2-8(22(15,19)20)6-10(12)16(17)18/h1-6H,(H2,15,19,20)
InChIKeyFBHRHOINAQTTIY-UHFFFAOYSA-N
MW391.17 g/mol
LogP2.94
Rot. Bonds4

About 4-(4-bromo-2-fluorophenoxy)-3-nitrobenzenesulfonamide

4-(4-bromo-2-fluorophenoxy)-3-nitrobenzenesulfonamide (PubChem CID 9112472) has the molecular formula C12H8BrFN2O5S and a molecular weight of 391.17 g/mol. Its IUPAC name is 4-(4-bromo-2-fluorophenoxy)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-(4-bromo-2-fluorophenoxy)-3-nitrobenzenesulfonamide
PubChem CID9112472
Molecular FormulaC12H8BrFN2O5S
Molecular Weight391.17 g/mol
Exact Mass389.93
IUPAC Name4-(4-bromo-2-fluorophenoxy)-3-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Oc2ccc(Br)cc2F)c([N+](=O)[O-])c1
InChIInChI=1S/C12H8BrFN2O5S/c13-7-1-3-11(9(14)5-7)21-12-4-2-8(22(15,19)20)6-10(12)16(17)18/h1-6H,(H2,15,19,20)
InChIKeyFBHRHOINAQTTIY-UHFFFAOYSA-N
XLogP2.94
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.17
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-2-fluorophenoxy)-4-(chloromethyl)-2-nitrobenzene
CID 28971397
4-(bromomethyl)-1-(4-bromo-2-nitrophenoxy)-2-fluorobenzene
CID 107088741
4-(4-acetyl-2-nitrophenoxy)-3-nitrobenzenesulfonamide
CID 33381315
(1S)-1-[4-(4-bromo-2-nitrophenoxy)-3-fluorophenyl]ethanol
CID 65430184
2-(4-bromo-2-fluorophenoxy)-5-nitroaniline
CID 62508307
4-(2,6-dichlorophenoxy)-3-nitrobenzenesulfonamide
CID 2798123
[4-(4-bromo-2-nitrophenoxy)-3,5-difluorophenyl]methanamine
CID 65429448
4-(2-aminoethoxy)-3-nitrobenzenesulfonamide
CID 62347424
4-bromo-1-fluoro-2-(4-iodo-2-nitrophenoxy)benzene
CID 114673280
6-(4-bromo-2-fluorophenoxy)-5-nitropyridin-2-amine
CID 80881860
4-bromo-1-fluoro-2-(2-nitrophenoxy)benzene
CID 114673157
2-amino-4-(4-bromo-2-fluorophenoxy)benzenesulfonamide
CID 79467354

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-fluorophenoxy)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-(4-bromo-2-fluorophenoxy)-3-nitrobenzenesulfonamide (CID 9112472) is 4-(4-bromo-2-fluorophenoxy)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-(4-bromo-2-fluorophenoxy)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-(4-bromo-2-fluorophenoxy)-3-nitrobenzenesulfonamide is NS(=O)(=O)c1ccc(Oc2ccc(Br)cc2F)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-bromo-2-fluorophenoxy)-3-nitrobenzenesulfonamide?
The InChIKey is FBHRHOINAQTTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrFN2O5S/c13-7-1-3-11(9(14)5-7)21-12-4-2-8(22(15,19)20)6-10(12)16(17)18/h1-6H,(H2,15,19,20).
What are the key properties of 4-(4-bromo-2-fluorophenoxy)-3-nitrobenzenesulfonamide?
4-(4-bromo-2-fluorophenoxy)-3-nitrobenzenesulfonamide has a molecular weight of 391.17 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-fluorophenoxy)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 9112472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).