5-bromo-3-fluoro-2-methoxybenzenesulfonyl fluoride

C7H5BrF2O3S — CID 138989258

IUPAC5-bromo-3-fluoro-2-methoxybenzenesulfonyl fluoride
SMILESCOc1c(F)cc(Br)cc1S(=O)(=O)F
InChIInChI=1S/C7H5BrF2O3S/c1-13-7-5(9)2-4(8)3-6(7)14(10,11)12/h2-3H,1H3
InChIKeyITPKAIPECFHXPH-UHFFFAOYSA-N
MW287.08 g/mol
LogP2.26
Rot. Bonds2

About 5-bromo-3-fluoro-2-methoxybenzenesulfonyl fluoride

5-bromo-3-fluoro-2-methoxybenzenesulfonyl fluoride (PubChem CID 138989258) has the molecular formula C7H5BrF2O3S and a molecular weight of 287.08 g/mol. Its IUPAC name is 5-bromo-3-fluoro-2-methoxybenzenesulfonyl fluoride.

Molecular Properties

Compound Name5-bromo-3-fluoro-2-methoxybenzenesulfonyl fluoride
PubChem CID138989258
Molecular FormulaC7H5BrF2O3S
Molecular Weight287.08 g/mol
Exact Mass285.91
IUPAC Name5-bromo-3-fluoro-2-methoxybenzenesulfonyl fluoride
SMILESCOc1c(F)cc(Br)cc1S(=O)(=O)F
InChIInChI=1S/C7H5BrF2O3S/c1-13-7-5(9)2-4(8)3-6(7)14(10,11)12/h2-3H,1H3
InChIKeyITPKAIPECFHXPH-UHFFFAOYSA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.08
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-fluoro-2-methoxybenzenesulfonyl fluoride?
The IUPAC name of 5-bromo-3-fluoro-2-methoxybenzenesulfonyl fluoride (CID 138989258) is 5-bromo-3-fluoro-2-methoxybenzenesulfonyl fluoride.
What is the SMILES notation for 5-bromo-3-fluoro-2-methoxybenzenesulfonyl fluoride?
The canonical SMILES for 5-bromo-3-fluoro-2-methoxybenzenesulfonyl fluoride is COc1c(F)cc(Br)cc1S(=O)(=O)F.
What is the InChIKey of 5-bromo-3-fluoro-2-methoxybenzenesulfonyl fluoride?
The InChIKey is ITPKAIPECFHXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrF2O3S/c1-13-7-5(9)2-4(8)3-6(7)14(10,11)12/h2-3H,1H3.
What are the key properties of 5-bromo-3-fluoro-2-methoxybenzenesulfonyl fluoride?
5-bromo-3-fluoro-2-methoxybenzenesulfonyl fluoride has a molecular weight of 287.08 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-fluoro-2-methoxybenzenesulfonyl fluoride is sourced from PubChem (CID 138989258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).