5-Bromo-2-methylbenzene-1-sulfonyl fluoride

C7H6BrFO2S — CID 137795906

IUPAC5-bromo-2-methylbenzenesulfonyl fluoride
SMILESCC1=C(C=C(C=C1)Br)S(=O)(=O)F
InChIInChI=1S/C7H6BrFO2S/c1-5-2-3-6(8)4-7(5)12(9,10)11/h2-4H,1H3
InChIKeyVNOQIUNFKBJTEN-UHFFFAOYSA-N
MW253.09 g/mol
LogP2.80
Rot. Bonds1

About 5-Bromo-2-methylbenzene-1-sulfonyl fluoride

5-Bromo-2-methylbenzene-1-sulfonyl fluoride (PubChem CID 137795906) has the molecular formula C7H6BrFO2S and a molecular weight of 253.09 g/mol. Its IUPAC name is 5-bromo-2-methylbenzenesulfonyl fluoride.

Molecular Properties

Compound Name5-Bromo-2-methylbenzene-1-sulfonyl fluoride
PubChem CID137795906
Molecular FormulaC7H6BrFO2S
Molecular Weight253.09 g/mol
Exact Mass251.93
IUPAC Name5-bromo-2-methylbenzenesulfonyl fluoride
SMILESCC1=C(C=C(C=C1)Br)S(=O)(=O)F
InChIInChI=1S/C7H6BrFO2S/c1-5-2-3-6(8)4-7(5)12(9,10)11/h2-4H,1H3
InChIKeyVNOQIUNFKBJTEN-UHFFFAOYSA-N
XLogP2.80
TPSA42.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity247

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.09
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-Bromo-2-methylbenzene-1-sulfonamide
CID 2446821
4-Bromo-2-methylbenzenesulfonyl chloride
CID 2781338
6-Bromobenzo[b]thiophene 1,1-dioxide
CID 69998607
2-(4-Bromophenyl)ethene-1-sulfonyl fluoride
CID 132498775
4-Bromo-2-methanesulfonyl-1-methylbenzene
CID 2761056
4-Bromo-1-(bromomethyl)-2-(methylsulfonyl)benzene
CID 2761074
5-Bromo-2-methylbenzenesulphonyl chloride
CID 4962163
5-bromo-N,2-dimethylbenzene-1-sulfonamide
CID 8777805
2-Bromo-5-methylbenzene-1-sulfonyl chloride
CID 15155338
5-Bromo-2-methylbenzene-1-thiol
CID 19018166
3-Bromo-4-methylbenzene-1-sulfonyl chloride
CID 22465334
3-Bromo-5-methylbenzenesulfonyl chloride
CID 24728161

Frequently Asked Questions

What is the IUPAC name of 5-Bromo-2-methylbenzene-1-sulfonyl fluoride?
The IUPAC name of 5-Bromo-2-methylbenzene-1-sulfonyl fluoride (CID 137795906) is 5-bromo-2-methylbenzenesulfonyl fluoride.
What is the SMILES notation for 5-Bromo-2-methylbenzene-1-sulfonyl fluoride?
The canonical SMILES for 5-Bromo-2-methylbenzene-1-sulfonyl fluoride is CC1=C(C=C(C=C1)Br)S(=O)(=O)F.
What is the InChIKey of 5-Bromo-2-methylbenzene-1-sulfonyl fluoride?
The InChIKey is VNOQIUNFKBJTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrFO2S/c1-5-2-3-6(8)4-7(5)12(9,10)11/h2-4H,1H3.
What are the key properties of 5-Bromo-2-methylbenzene-1-sulfonyl fluoride?
5-Bromo-2-methylbenzene-1-sulfonyl fluoride has a molecular weight of 253.09 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-Bromo-2-methylbenzene-1-sulfonyl fluoride is sourced from PubChem (CID 137795906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).