tert-butyl 4-bromo-2-fluoro-5-sulfamoylbenzoate

C11H13BrFNO4S — CID 65382446

IUPACtert-butyl 4-bromo-2-fluoro-5-sulfamoylbenzoate
SMILESCC(C)(C)OC(=O)c1cc(S(N)(=O)=O)c(Br)cc1F
InChIInChI=1S/C11H13BrFNO4S/c1-11(2,3)18-10(15)6-4-9(19(14,16)17)7(12)5-8(6)13/h4-5H,1-3H3,(H2,14,16,17)
InChIKeyWENYAAILMDWYIR-UHFFFAOYSA-N
MW354.20 g/mol
LogP2.19
Rot. Bonds2

About tert-butyl 4-bromo-2-fluoro-5-sulfamoylbenzoate

tert-butyl 4-bromo-2-fluoro-5-sulfamoylbenzoate (PubChem CID 65382446) has the molecular formula C11H13BrFNO4S and a molecular weight of 354.20 g/mol. Its IUPAC name is tert-butyl 4-bromo-2-fluoro-5-sulfamoylbenzoate.

Molecular Properties

Compound Nametert-butyl 4-bromo-2-fluoro-5-sulfamoylbenzoate
PubChem CID65382446
Molecular FormulaC11H13BrFNO4S
Molecular Weight354.20 g/mol
Exact Mass352.97
IUPAC Nametert-butyl 4-bromo-2-fluoro-5-sulfamoylbenzoate
SMILESCC(C)(C)OC(=O)c1cc(S(N)(=O)=O)c(Br)cc1F
InChIInChI=1S/C11H13BrFNO4S/c1-11(2,3)18-10(15)6-4-9(19(14,16)17)7(12)5-8(6)13/h4-5H,1-3H3,(H2,14,16,17)
InChIKeyWENYAAILMDWYIR-UHFFFAOYSA-N
XLogP2.19
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-bromo-2-fluoro-5-sulfamoylbenzoate?
The IUPAC name of tert-butyl 4-bromo-2-fluoro-5-sulfamoylbenzoate (CID 65382446) is tert-butyl 4-bromo-2-fluoro-5-sulfamoylbenzoate.
What is the SMILES notation for tert-butyl 4-bromo-2-fluoro-5-sulfamoylbenzoate?
The canonical SMILES for tert-butyl 4-bromo-2-fluoro-5-sulfamoylbenzoate is CC(C)(C)OC(=O)c1cc(S(N)(=O)=O)c(Br)cc1F.
What is the InChIKey of tert-butyl 4-bromo-2-fluoro-5-sulfamoylbenzoate?
The InChIKey is WENYAAILMDWYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO4S/c1-11(2,3)18-10(15)6-4-9(19(14,16)17)7(12)5-8(6)13/h4-5H,1-3H3,(H2,14,16,17).
What are the key properties of tert-butyl 4-bromo-2-fluoro-5-sulfamoylbenzoate?
tert-butyl 4-bromo-2-fluoro-5-sulfamoylbenzoate has a molecular weight of 354.20 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-bromo-2-fluoro-5-sulfamoylbenzoate is sourced from PubChem (CID 65382446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).