1-bromo-2-fluoro-5-methylsulfonyl-3-nitrobenzene

C7H5BrFNO4S — CID 118467652

IUPAC1-bromo-2-fluoro-5-methylsulfonyl-3-nitrobenzene
SMILESCS(=O)(=O)c1cc(Br)c(F)c([N+](=O)[O-])c1
InChIInChI=1S/C7H5BrFNO4S/c1-15(13,14)4-2-5(8)7(9)6(3-4)10(11)12/h2-3H,1H3
InChIKeyXIYCTQOWPZWTEG-UHFFFAOYSA-N
MW298.09 g/mol
LogP1.90
Rot. Bonds2

About 1-bromo-2-fluoro-5-methylsulfonyl-3-nitrobenzene

1-bromo-2-fluoro-5-methylsulfonyl-3-nitrobenzene (PubChem CID 118467652) has the molecular formula C7H5BrFNO4S and a molecular weight of 298.09 g/mol. Its IUPAC name is 1-bromo-2-fluoro-5-methylsulfonyl-3-nitrobenzene.

Molecular Properties

Compound Name1-bromo-2-fluoro-5-methylsulfonyl-3-nitrobenzene
PubChem CID118467652
Molecular FormulaC7H5BrFNO4S
Molecular Weight298.09 g/mol
Exact Mass296.91
IUPAC Name1-bromo-2-fluoro-5-methylsulfonyl-3-nitrobenzene
SMILESCS(=O)(=O)c1cc(Br)c(F)c([N+](=O)[O-])c1
InChIInChI=1S/C7H5BrFNO4S/c1-15(13,14)4-2-5(8)7(9)6(3-4)10(11)12/h2-3H,1H3
InChIKeyXIYCTQOWPZWTEG-UHFFFAOYSA-N
XLogP1.90
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.09
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-fluoro-5-methylsulfonyl-3-nitrobenzene?
The IUPAC name of 1-bromo-2-fluoro-5-methylsulfonyl-3-nitrobenzene (CID 118467652) is 1-bromo-2-fluoro-5-methylsulfonyl-3-nitrobenzene.
What is the SMILES notation for 1-bromo-2-fluoro-5-methylsulfonyl-3-nitrobenzene?
The canonical SMILES for 1-bromo-2-fluoro-5-methylsulfonyl-3-nitrobenzene is CS(=O)(=O)c1cc(Br)c(F)c([N+](=O)[O-])c1.
What is the InChIKey of 1-bromo-2-fluoro-5-methylsulfonyl-3-nitrobenzene?
The InChIKey is XIYCTQOWPZWTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrFNO4S/c1-15(13,14)4-2-5(8)7(9)6(3-4)10(11)12/h2-3H,1H3.
What are the key properties of 1-bromo-2-fluoro-5-methylsulfonyl-3-nitrobenzene?
1-bromo-2-fluoro-5-methylsulfonyl-3-nitrobenzene has a molecular weight of 298.09 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-fluoro-5-methylsulfonyl-3-nitrobenzene is sourced from PubChem (CID 118467652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).