3-bromo-6-fluoro-2,4-dimethylbenzenesulfonyl chloride

C8H7BrClFO2S — CID 154814252

IUPAC3-bromo-6-fluoro-2,4-dimethylbenzenesulfonyl chloride
SMILESCc1cc(F)c(S(=O)(=O)Cl)c(C)c1Br
InChIInChI=1S/C8H7BrClFO2S/c1-4-3-6(11)8(14(10,12)13)5(2)7(4)9/h3H,1-2H3
InChIKeyJRECROJKJLBYAN-UHFFFAOYSA-N
MW301.56 g/mol
LogP3.13
Rot. Bonds1

About 3-bromo-6-fluoro-2,4-dimethylbenzenesulfonyl chloride

3-bromo-6-fluoro-2,4-dimethylbenzenesulfonyl chloride (PubChem CID 154814252) has the molecular formula C8H7BrClFO2S and a molecular weight of 301.56 g/mol. Its IUPAC name is 3-bromo-6-fluoro-2,4-dimethylbenzenesulfonyl chloride.

Molecular Properties

Compound Name3-bromo-6-fluoro-2,4-dimethylbenzenesulfonyl chloride
PubChem CID154814252
Molecular FormulaC8H7BrClFO2S
Molecular Weight301.56 g/mol
Exact Mass299.90
IUPAC Name3-bromo-6-fluoro-2,4-dimethylbenzenesulfonyl chloride
SMILESCc1cc(F)c(S(=O)(=O)Cl)c(C)c1Br
InChIInChI=1S/C8H7BrClFO2S/c1-4-3-6(11)8(14(10,12)13)5(2)7(4)9/h3H,1-2H3
InChIKeyJRECROJKJLBYAN-UHFFFAOYSA-N
XLogP3.13
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.56
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-fluoro-2,4-dimethylbenzenesulfonyl chloride?
The IUPAC name of 3-bromo-6-fluoro-2,4-dimethylbenzenesulfonyl chloride (CID 154814252) is 3-bromo-6-fluoro-2,4-dimethylbenzenesulfonyl chloride.
What is the SMILES notation for 3-bromo-6-fluoro-2,4-dimethylbenzenesulfonyl chloride?
The canonical SMILES for 3-bromo-6-fluoro-2,4-dimethylbenzenesulfonyl chloride is Cc1cc(F)c(S(=O)(=O)Cl)c(C)c1Br.
What is the InChIKey of 3-bromo-6-fluoro-2,4-dimethylbenzenesulfonyl chloride?
The InChIKey is JRECROJKJLBYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrClFO2S/c1-4-3-6(11)8(14(10,12)13)5(2)7(4)9/h3H,1-2H3.
What are the key properties of 3-bromo-6-fluoro-2,4-dimethylbenzenesulfonyl chloride?
3-bromo-6-fluoro-2,4-dimethylbenzenesulfonyl chloride has a molecular weight of 301.56 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-fluoro-2,4-dimethylbenzenesulfonyl chloride is sourced from PubChem (CID 154814252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).