(4-methyl-2-nitrophenyl) 5-bromo-2-fluorobenzenesulfonate

C13H9BrFNO5S — CID 60609679

IUPAC(4-methyl-2-nitrophenyl) 5-bromo-2-fluorobenzenesulfonate
SMILESCc1ccc(OS(=O)(=O)c2cc(Br)ccc2F)c([N+](=O)[O-])c1
InChIInChI=1S/C13H9BrFNO5S/c1-8-2-5-12(11(6-8)16(17)18)21-22(19,20)13-7-9(14)3-4-10(13)15/h2-7H,1H3
InChIKeyVJSGJQPYSNWDGY-UHFFFAOYSA-N
MW390.19 g/mol
LogP3.57
Rot. Bonds4

About (4-methyl-2-nitrophenyl) 5-bromo-2-fluorobenzenesulfonate

(4-methyl-2-nitrophenyl) 5-bromo-2-fluorobenzenesulfonate (PubChem CID 60609679) has the molecular formula C13H9BrFNO5S and a molecular weight of 390.19 g/mol. Its IUPAC name is (4-methyl-2-nitrophenyl) 5-bromo-2-fluorobenzenesulfonate.

Molecular Properties

Compound Name(4-methyl-2-nitrophenyl) 5-bromo-2-fluorobenzenesulfonate
PubChem CID60609679
Molecular FormulaC13H9BrFNO5S
Molecular Weight390.19 g/mol
Exact Mass388.94
IUPAC Name(4-methyl-2-nitrophenyl) 5-bromo-2-fluorobenzenesulfonate
SMILESCc1ccc(OS(=O)(=O)c2cc(Br)ccc2F)c([N+](=O)[O-])c1
InChIInChI=1S/C13H9BrFNO5S/c1-8-2-5-12(11(6-8)16(17)18)21-22(19,20)13-7-9(14)3-4-10(13)15/h2-7H,1H3
InChIKeyVJSGJQPYSNWDGY-UHFFFAOYSA-N
XLogP3.57
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.19
LogP ≤ 53.57
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) 2,5-dibromobenzenesulfonate
CID 26949053
(4-methyl-2-nitrophenyl) 2-chlorobenzenesulfonate
CID 26528473
(4-methyl-2-nitrophenyl) 5-bromothiophene-2-sulfonate
CID 26528488
(4-methyl-2-nitrophenyl) 4-hydroxy-3,5-dimethylbenzenesulfonate
CID 10735666
2-[(4-bromo-2-nitrophenyl)methoxy]-1-fluoro-4-methylbenzene
CID 114382699
(4-methyl-2-nitrophenyl) naphthalene-2-sulfonate
CID 26528430
4-methyl-1-(4-methyl-2-nitrophenoxy)-2-nitrobenzene
CID 19897914
(2-ethoxyphenyl) 5-bromo-2-fluorobenzenesulfonate
CID 52821043
(2,5-dimethylphenyl) 2,5-dibromobenzenesulfonate
CID 21210257
1-(4-fluorophenoxy)-4-methyl-2-nitrobenzene
CID 133413588
4-bromo-1-[(4-methylphenyl)methoxy]-2-nitrobenzene
CID 143874994
5-bromo-N-(4-methylphenyl)-2-nitrobenzenesulfonamide
CID 61016849

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-nitrophenyl) 5-bromo-2-fluorobenzenesulfonate?
The IUPAC name of (4-methyl-2-nitrophenyl) 5-bromo-2-fluorobenzenesulfonate (CID 60609679) is (4-methyl-2-nitrophenyl) 5-bromo-2-fluorobenzenesulfonate.
What is the SMILES notation for (4-methyl-2-nitrophenyl) 5-bromo-2-fluorobenzenesulfonate?
The canonical SMILES for (4-methyl-2-nitrophenyl) 5-bromo-2-fluorobenzenesulfonate is Cc1ccc(OS(=O)(=O)c2cc(Br)ccc2F)c([N+](=O)[O-])c1.
What is the InChIKey of (4-methyl-2-nitrophenyl) 5-bromo-2-fluorobenzenesulfonate?
The InChIKey is VJSGJQPYSNWDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFNO5S/c1-8-2-5-12(11(6-8)16(17)18)21-22(19,20)13-7-9(14)3-4-10(13)15/h2-7H,1H3.
What are the key properties of (4-methyl-2-nitrophenyl) 5-bromo-2-fluorobenzenesulfonate?
(4-methyl-2-nitrophenyl) 5-bromo-2-fluorobenzenesulfonate has a molecular weight of 390.19 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-nitrophenyl) 5-bromo-2-fluorobenzenesulfonate is sourced from PubChem (CID 60609679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).