4-bromo-3-methylsulfonylbenzoyl fluoride

C8H6BrFO3S — CID 140975942

IUPAC4-bromo-3-methylsulfonylbenzoyl fluoride
SMILESCS(=O)(=O)c1cc(C(=O)F)ccc1Br
InChIInChI=1S/C8H6BrFO3S/c1-14(12,13)7-4-5(8(10)11)2-3-6(7)9/h2-4H,1H3
InChIKeyLHLZJFDYLNQLIR-UHFFFAOYSA-N
MW281.10 g/mol
LogP1.96
Rot. Bonds2

About 4-bromo-3-methylsulfonylbenzoyl fluoride

4-bromo-3-methylsulfonylbenzoyl fluoride (PubChem CID 140975942) has the molecular formula C8H6BrFO3S and a molecular weight of 281.10 g/mol. Its IUPAC name is 4-bromo-3-methylsulfonylbenzoyl fluoride.

Molecular Properties

Compound Name4-bromo-3-methylsulfonylbenzoyl fluoride
PubChem CID140975942
Molecular FormulaC8H6BrFO3S
Molecular Weight281.10 g/mol
Exact Mass279.92
IUPAC Name4-bromo-3-methylsulfonylbenzoyl fluoride
SMILESCS(=O)(=O)c1cc(C(=O)F)ccc1Br
InChIInChI=1S/C8H6BrFO3S/c1-14(12,13)7-4-5(8(10)11)2-3-6(7)9/h2-4H,1H3
InChIKeyLHLZJFDYLNQLIR-UHFFFAOYSA-N
XLogP1.96
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.10
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methylsulfonylbenzoyl fluoride?
The IUPAC name of 4-bromo-3-methylsulfonylbenzoyl fluoride (CID 140975942) is 4-bromo-3-methylsulfonylbenzoyl fluoride.
What is the SMILES notation for 4-bromo-3-methylsulfonylbenzoyl fluoride?
The canonical SMILES for 4-bromo-3-methylsulfonylbenzoyl fluoride is CS(=O)(=O)c1cc(C(=O)F)ccc1Br.
What is the InChIKey of 4-bromo-3-methylsulfonylbenzoyl fluoride?
The InChIKey is LHLZJFDYLNQLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrFO3S/c1-14(12,13)7-4-5(8(10)11)2-3-6(7)9/h2-4H,1H3.
What are the key properties of 4-bromo-3-methylsulfonylbenzoyl fluoride?
4-bromo-3-methylsulfonylbenzoyl fluoride has a molecular weight of 281.10 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methylsulfonylbenzoyl fluoride is sourced from PubChem (CID 140975942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).