5-bromo-3-(tert-butylsulfamoyl)-2-fluorobenzoic acid

C11H13BrFNO4S — CID 16776458

IUPAC5-bromo-3-(tert-butylsulfamoyl)-2-fluorobenzoic acid
SMILESCC(C)(C)NS(=O)(=O)c1cc(Br)cc(C(=O)O)c1F
InChIInChI=1S/C11H13BrFNO4S/c1-11(2,3)14-19(17,18)8-5-6(12)4-7(9(8)13)10(15)16/h4-5,14H,1-3H3,(H,15,16)
InChIKeyKBTVYIBFMNGTFW-UHFFFAOYSA-N
MW354.20 g/mol
LogP2.36
Rot. Bonds3

About 5-bromo-3-(tert-butylsulfamoyl)-2-fluorobenzoic acid

5-bromo-3-(tert-butylsulfamoyl)-2-fluorobenzoic acid (PubChem CID 16776458) has the molecular formula C11H13BrFNO4S and a molecular weight of 354.20 g/mol. Its IUPAC name is 5-bromo-3-(tert-butylsulfamoyl)-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-bromo-3-(tert-butylsulfamoyl)-2-fluorobenzoic acid
PubChem CID16776458
Molecular FormulaC11H13BrFNO4S
Molecular Weight354.20 g/mol
Exact Mass352.97
IUPAC Name5-bromo-3-(tert-butylsulfamoyl)-2-fluorobenzoic acid
SMILESCC(C)(C)NS(=O)(=O)c1cc(Br)cc(C(=O)O)c1F
InChIInChI=1S/C11H13BrFNO4S/c1-11(2,3)14-19(17,18)8-5-6(12)4-7(9(8)13)10(15)16/h4-5,14H,1-3H3,(H,15,16)
InChIKeyKBTVYIBFMNGTFW-UHFFFAOYSA-N
XLogP2.36
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(tert-butylsulfamoyl)-2-fluorobenzoic acid?
The IUPAC name of 5-bromo-3-(tert-butylsulfamoyl)-2-fluorobenzoic acid (CID 16776458) is 5-bromo-3-(tert-butylsulfamoyl)-2-fluorobenzoic acid.
What is the SMILES notation for 5-bromo-3-(tert-butylsulfamoyl)-2-fluorobenzoic acid?
The canonical SMILES for 5-bromo-3-(tert-butylsulfamoyl)-2-fluorobenzoic acid is CC(C)(C)NS(=O)(=O)c1cc(Br)cc(C(=O)O)c1F.
What is the InChIKey of 5-bromo-3-(tert-butylsulfamoyl)-2-fluorobenzoic acid?
The InChIKey is KBTVYIBFMNGTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO4S/c1-11(2,3)14-19(17,18)8-5-6(12)4-7(9(8)13)10(15)16/h4-5,14H,1-3H3,(H,15,16).
What are the key properties of 5-bromo-3-(tert-butylsulfamoyl)-2-fluorobenzoic acid?
5-bromo-3-(tert-butylsulfamoyl)-2-fluorobenzoic acid has a molecular weight of 354.20 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(tert-butylsulfamoyl)-2-fluorobenzoic acid is sourced from PubChem (CID 16776458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).