(5-fluoro-2-nitrophenyl) 2,5-dibromobenzenesulfonate

C12H6Br2FNO5S — CID 26949053

IUPAC(5-fluoro-2-nitrophenyl) 2,5-dibromobenzenesulfonate
SMILESO=[N+]([O-])c1ccc(F)cc1OS(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C12H6Br2FNO5S/c13-7-1-3-9(14)12(5-7)22(19,20)21-11-6-8(15)2-4-10(11)16(17)18/h1-6H
InChIKeyGYMOXVJPWXVLCX-UHFFFAOYSA-N
MW455.06 g/mol
LogP4.03
Rot. Bonds4

About (5-fluoro-2-nitrophenyl) 2,5-dibromobenzenesulfonate

(5-fluoro-2-nitrophenyl) 2,5-dibromobenzenesulfonate (PubChem CID 26949053) has the molecular formula C12H6Br2FNO5S and a molecular weight of 455.06 g/mol. Its IUPAC name is (5-fluoro-2-nitrophenyl) 2,5-dibromobenzenesulfonate.

Molecular Properties

Compound Name(5-fluoro-2-nitrophenyl) 2,5-dibromobenzenesulfonate
PubChem CID26949053
Molecular FormulaC12H6Br2FNO5S
Molecular Weight455.06 g/mol
Exact Mass452.83
IUPAC Name(5-fluoro-2-nitrophenyl) 2,5-dibromobenzenesulfonate
SMILESO=[N+]([O-])c1ccc(F)cc1OS(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C12H6Br2FNO5S/c13-7-1-3-9(14)12(5-7)22(19,20)21-11-6-8(15)2-4-10(11)16(17)18/h1-6H
InChIKeyGYMOXVJPWXVLCX-UHFFFAOYSA-N
XLogP4.03
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.06
LogP ≤ 54.03
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-bromo-2,6-dichlorobenzenesulfonate
CID 26949061
(5-fluoro-2-nitrophenyl) 2-chlorobenzenesulfonate
CID 26949065
(4-methyl-2-nitrophenyl) 5-bromo-2-fluorobenzenesulfonate
CID 60609679
(5-fluoro-2-nitrophenyl) 2-methyl-3-nitrobenzenesulfonate
CID 35297161
(5-fluoro-2-nitrophenyl) 4-tert-butylbenzenesulfonate
CID 26949055
(5-fluoro-2-nitrophenyl) 4-chlorobenzenesulfonate
CID 18075034
2-[(5-bromo-2-fluorophenyl)methoxy]-4-fluoro-1-nitrobenzene
CID 52617947
2-(4-bromophenoxy)-4-fluoro-1-nitrobenzene
CID 62377093
(5-fluoro-2-nitrophenyl) thiophene-2-sulfonate
CID 26949024
(5-fluoro-2-nitrophenyl) 4-acetylbenzenesulfonate
CID 26949045
5-bromo-2-(4-fluoro-2-nitrophenoxy)benzoic acid
CID 104629521
5-bromo-N-(5-fluoro-2-pyridinyl)-2-nitrobenzenesulfonamide
CID 63903274

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-nitrophenyl) 2,5-dibromobenzenesulfonate?
The IUPAC name of (5-fluoro-2-nitrophenyl) 2,5-dibromobenzenesulfonate (CID 26949053) is (5-fluoro-2-nitrophenyl) 2,5-dibromobenzenesulfonate.
What is the SMILES notation for (5-fluoro-2-nitrophenyl) 2,5-dibromobenzenesulfonate?
The canonical SMILES for (5-fluoro-2-nitrophenyl) 2,5-dibromobenzenesulfonate is O=[N+]([O-])c1ccc(F)cc1OS(=O)(=O)c1cc(Br)ccc1Br.
What is the InChIKey of (5-fluoro-2-nitrophenyl) 2,5-dibromobenzenesulfonate?
The InChIKey is GYMOXVJPWXVLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Br2FNO5S/c13-7-1-3-9(14)12(5-7)22(19,20)21-11-6-8(15)2-4-10(11)16(17)18/h1-6H.
What are the key properties of (5-fluoro-2-nitrophenyl) 2,5-dibromobenzenesulfonate?
(5-fluoro-2-nitrophenyl) 2,5-dibromobenzenesulfonate has a molecular weight of 455.06 g/mol, XLogP of 4.03, 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) 2,5-dibromobenzenesulfonate is sourced from PubChem (CID 26949053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).