4-fluoro-3-(2-methylbutan-2-ylsulfamoyl)benzoic acid

C12H16FNO4S — CID 30056496

IUPAC4-fluoro-3-(2-methylbutan-2-ylsulfamoyl)benzoic acid
SMILESCCC(C)(C)NS(=O)(=O)c1cc(C(=O)O)ccc1F
InChIInChI=1S/C12H16FNO4S/c1-4-12(2,3)14-19(17,18)10-7-8(11(15)16)5-6-9(10)13/h5-7,14H,4H2,1-3H3,(H,15,16)
InChIKeySASYYOHKUNKCJD-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.99
Rot. Bonds5

About 4-fluoro-3-(2-methylbutan-2-ylsulfamoyl)benzoic acid

4-fluoro-3-(2-methylbutan-2-ylsulfamoyl)benzoic acid (PubChem CID 30056496) has the molecular formula C12H16FNO4S and a molecular weight of 289.33 g/mol. Its IUPAC name is 4-fluoro-3-(2-methylbutan-2-ylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-(2-methylbutan-2-ylsulfamoyl)benzoic acid
PubChem CID30056496
Molecular FormulaC12H16FNO4S
Molecular Weight289.33 g/mol
Exact Mass289.08
IUPAC Name4-fluoro-3-(2-methylbutan-2-ylsulfamoyl)benzoic acid
SMILESCCC(C)(C)NS(=O)(=O)c1cc(C(=O)O)ccc1F
InChIInChI=1S/C12H16FNO4S/c1-4-12(2,3)14-19(17,18)10-7-8(11(15)16)5-6-9(10)13/h5-7,14H,4H2,1-3H3,(H,15,16)
InChIKeySASYYOHKUNKCJD-UHFFFAOYSA-N
XLogP1.99
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(2-methylbutan-2-ylsulfamoyl)benzoic acid?
The IUPAC name of 4-fluoro-3-(2-methylbutan-2-ylsulfamoyl)benzoic acid (CID 30056496) is 4-fluoro-3-(2-methylbutan-2-ylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-fluoro-3-(2-methylbutan-2-ylsulfamoyl)benzoic acid?
The canonical SMILES for 4-fluoro-3-(2-methylbutan-2-ylsulfamoyl)benzoic acid is CCC(C)(C)NS(=O)(=O)c1cc(C(=O)O)ccc1F.
What is the InChIKey of 4-fluoro-3-(2-methylbutan-2-ylsulfamoyl)benzoic acid?
The InChIKey is SASYYOHKUNKCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4S/c1-4-12(2,3)14-19(17,18)10-7-8(11(15)16)5-6-9(10)13/h5-7,14H,4H2,1-3H3,(H,15,16).
What are the key properties of 4-fluoro-3-(2-methylbutan-2-ylsulfamoyl)benzoic acid?
4-fluoro-3-(2-methylbutan-2-ylsulfamoyl)benzoic acid has a molecular weight of 289.33 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(2-methylbutan-2-ylsulfamoyl)benzoic acid is sourced from PubChem (CID 30056496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).