4-bromo-3-methylbenzenesulfonyl fluoride

C7H6BrFO2S — CID 59594183

IUPAC4-bromo-3-methylbenzenesulfonyl fluoride
SMILESCc1cc(S(=O)(=O)F)ccc1Br
InChIInChI=1S/C7H6BrFO2S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,1H3
InChIKeyMFTYFZJCYYEADZ-UHFFFAOYSA-N
MW253.09 g/mol
LogP2.42
Rot. Bonds1

About 4-bromo-3-methylbenzenesulfonyl fluoride

4-bromo-3-methylbenzenesulfonyl fluoride (PubChem CID 59594183) has the molecular formula C7H6BrFO2S and a molecular weight of 253.09 g/mol. Its IUPAC name is 4-bromo-3-methylbenzenesulfonyl fluoride.

Molecular Properties

Compound Name4-bromo-3-methylbenzenesulfonyl fluoride
PubChem CID59594183
Molecular FormulaC7H6BrFO2S
Molecular Weight253.09 g/mol
Exact Mass251.93
IUPAC Name4-bromo-3-methylbenzenesulfonyl fluoride
SMILESCc1cc(S(=O)(=O)F)ccc1Br
InChIInChI=1S/C7H6BrFO2S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,1H3
InChIKeyMFTYFZJCYYEADZ-UHFFFAOYSA-N
XLogP2.42
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.09
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methylbenzenesulfonyl fluoride?
The IUPAC name of 4-bromo-3-methylbenzenesulfonyl fluoride (CID 59594183) is 4-bromo-3-methylbenzenesulfonyl fluoride.
What is the SMILES notation for 4-bromo-3-methylbenzenesulfonyl fluoride?
The canonical SMILES for 4-bromo-3-methylbenzenesulfonyl fluoride is Cc1cc(S(=O)(=O)F)ccc1Br.
What is the InChIKey of 4-bromo-3-methylbenzenesulfonyl fluoride?
The InChIKey is MFTYFZJCYYEADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrFO2S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,1H3.
What are the key properties of 4-bromo-3-methylbenzenesulfonyl fluoride?
4-bromo-3-methylbenzenesulfonyl fluoride has a molecular weight of 253.09 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methylbenzenesulfonyl fluoride is sourced from PubChem (CID 59594183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).