methyl 3-bromo-5-fluorosulfonylbenzoate

C8H6BrFO4S — CID 139023958

IUPACmethyl 3-bromo-5-fluorosulfonylbenzoate
SMILESCOC(=O)c1cc(Br)cc(S(=O)(=O)F)c1
InChIInChI=1S/C8H6BrFO4S/c1-14-8(11)5-2-6(9)4-7(3-5)15(10,12)13/h2-4H,1H3
InChIKeyWBEBJFWXYBINMH-UHFFFAOYSA-N
MW297.10 g/mol
LogP1.89
Rot. Bonds2

About methyl 3-bromo-5-fluorosulfonylbenzoate

methyl 3-bromo-5-fluorosulfonylbenzoate (PubChem CID 139023958) has the molecular formula C8H6BrFO4S and a molecular weight of 297.10 g/mol. Its IUPAC name is methyl 3-bromo-5-fluorosulfonylbenzoate.

Molecular Properties

Compound Namemethyl 3-bromo-5-fluorosulfonylbenzoate
PubChem CID139023958
Molecular FormulaC8H6BrFO4S
Molecular Weight297.10 g/mol
Exact Mass295.92
IUPAC Namemethyl 3-bromo-5-fluorosulfonylbenzoate
SMILESCOC(=O)c1cc(Br)cc(S(=O)(=O)F)c1
InChIInChI=1S/C8H6BrFO4S/c1-14-8(11)5-2-6(9)4-7(3-5)15(10,12)13/h2-4H,1H3
InChIKeyWBEBJFWXYBINMH-UHFFFAOYSA-N
XLogP1.89
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.10
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-5-fluorosulfonylbenzoate?
The IUPAC name of methyl 3-bromo-5-fluorosulfonylbenzoate (CID 139023958) is methyl 3-bromo-5-fluorosulfonylbenzoate.
What is the SMILES notation for methyl 3-bromo-5-fluorosulfonylbenzoate?
The canonical SMILES for methyl 3-bromo-5-fluorosulfonylbenzoate is COC(=O)c1cc(Br)cc(S(=O)(=O)F)c1.
What is the InChIKey of methyl 3-bromo-5-fluorosulfonylbenzoate?
The InChIKey is WBEBJFWXYBINMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrFO4S/c1-14-8(11)5-2-6(9)4-7(3-5)15(10,12)13/h2-4H,1H3.
What are the key properties of methyl 3-bromo-5-fluorosulfonylbenzoate?
methyl 3-bromo-5-fluorosulfonylbenzoate has a molecular weight of 297.10 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-5-fluorosulfonylbenzoate is sourced from PubChem (CID 139023958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).