(5-fluoro-2-nitrophenyl) 4-bromo-2,6-dichlorobenzenesulfonate

C12H5BrCl2FNO5S — CID 26949061

IUPAC(5-fluoro-2-nitrophenyl) 4-bromo-2,6-dichlorobenzenesulfonate
SMILESO=[N+]([O-])c1ccc(F)cc1OS(=O)(=O)c1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C12H5BrCl2FNO5S/c13-6-3-8(14)12(9(15)4-6)23(20,21)22-11-5-7(16)1-2-10(11)17(18)19/h1-5H
InChIKeyUVTBWESJTRWUDR-UHFFFAOYSA-N
MW445.05 g/mol
LogP4.57
Rot. Bonds4

About (5-fluoro-2-nitrophenyl) 4-bromo-2,6-dichlorobenzenesulfonate

(5-fluoro-2-nitrophenyl) 4-bromo-2,6-dichlorobenzenesulfonate (PubChem CID 26949061) has the molecular formula C12H5BrCl2FNO5S and a molecular weight of 445.05 g/mol. Its IUPAC name is (5-fluoro-2-nitrophenyl) 4-bromo-2,6-dichlorobenzenesulfonate.

Molecular Properties

Compound Name(5-fluoro-2-nitrophenyl) 4-bromo-2,6-dichlorobenzenesulfonate
PubChem CID26949061
Molecular FormulaC12H5BrCl2FNO5S
Molecular Weight445.05 g/mol
Exact Mass442.84
IUPAC Name(5-fluoro-2-nitrophenyl) 4-bromo-2,6-dichlorobenzenesulfonate
SMILESO=[N+]([O-])c1ccc(F)cc1OS(=O)(=O)c1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C12H5BrCl2FNO5S/c13-6-3-8(14)12(9(15)4-6)23(20,21)22-11-5-7(16)1-2-10(11)17(18)19/h1-5H
InChIKeyUVTBWESJTRWUDR-UHFFFAOYSA-N
XLogP4.57
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.05
LogP ≤ 54.57
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(5-fluoro-2-nitrophenyl) 4-chlorobenzenesulfonate
CID 18075034
(5-fluoro-2-nitrophenyl) 2-chlorobenzenesulfonate
CID 26949065
(5-fluoro-2-nitrophenyl) 2,5-dibromobenzenesulfonate
CID 26949053
(5-fluoro-2-nitrophenyl) 4-tert-butylbenzenesulfonate
CID 26949055
(2-nitrophenyl) 2,6-dichlorobenzenesulfonate
CID 26946627
(5-fluoro-2-nitrophenyl) thiophene-2-sulfonate
CID 26949024
(5-fluoro-2-nitrophenyl) 2-methyl-3-nitrobenzenesulfonate
CID 35297161
(5-fluoro-2-nitrophenyl) 4-acetylbenzenesulfonate
CID 26949045
2-(4-bromophenoxy)-4-fluoro-1-nitrobenzene
CID 62377093
4-fluoro-2-[(2-methylpropan-2-yl)oxy]-1-nitrobenzene
CID 71757600
(5-fluoro-2-nitrophenyl) 2,3-dihydro-1-benzofuran-5-sulfonate
CID 46807919
1,2,3,4,5-pentachloro-6-(5-fluoro-2-nitrophenyl)benzene
CID 134630100

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-nitrophenyl) 4-bromo-2,6-dichlorobenzenesulfonate?
The IUPAC name of (5-fluoro-2-nitrophenyl) 4-bromo-2,6-dichlorobenzenesulfonate (CID 26949061) is (5-fluoro-2-nitrophenyl) 4-bromo-2,6-dichlorobenzenesulfonate.
What is the SMILES notation for (5-fluoro-2-nitrophenyl) 4-bromo-2,6-dichlorobenzenesulfonate?
The canonical SMILES for (5-fluoro-2-nitrophenyl) 4-bromo-2,6-dichlorobenzenesulfonate is O=[N+]([O-])c1ccc(F)cc1OS(=O)(=O)c1c(Cl)cc(Br)cc1Cl.
What is the InChIKey of (5-fluoro-2-nitrophenyl) 4-bromo-2,6-dichlorobenzenesulfonate?
The InChIKey is UVTBWESJTRWUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5BrCl2FNO5S/c13-6-3-8(14)12(9(15)4-6)23(20,21)22-11-5-7(16)1-2-10(11)17(18)19/h1-5H.
What are the key properties of (5-fluoro-2-nitrophenyl) 4-bromo-2,6-dichlorobenzenesulfonate?
(5-fluoro-2-nitrophenyl) 4-bromo-2,6-dichlorobenzenesulfonate has a molecular weight of 445.05 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-nitrophenyl) 4-bromo-2,6-dichlorobenzenesulfonate is sourced from PubChem (CID 26949061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).