3-(2-fluorophenyl)-5-(propan-2-ylsulfamoyl)benzoic acid

C16H16FNO4S — CID 56871086

IUPAC3-(2-fluorophenyl)-5-(propan-2-ylsulfamoyl)benzoic acid
SMILESCC(C)NS(=O)(=O)c1cc(C(=O)O)cc(-c2ccccc2F)c1
InChIInChI=1S/C16H16FNO4S/c1-10(2)18-23(21,22)13-8-11(7-12(9-13)16(19)20)14-5-3-4-6-15(14)17/h3-10,18H,1-2H3,(H,19,20)
InChIKeyNYKMHCJNIKJVDZ-UHFFFAOYSA-N
MW337.37 g/mol
LogP2.88
Rot. Bonds5

About 3-(2-fluorophenyl)-5-(propan-2-ylsulfamoyl)benzoic acid

3-(2-fluorophenyl)-5-(propan-2-ylsulfamoyl)benzoic acid (PubChem CID 56871086) has the molecular formula C16H16FNO4S and a molecular weight of 337.37 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-5-(propan-2-ylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name3-(2-fluorophenyl)-5-(propan-2-ylsulfamoyl)benzoic acid
PubChem CID56871086
Molecular FormulaC16H16FNO4S
Molecular Weight337.37 g/mol
Exact Mass337.08
IUPAC Name3-(2-fluorophenyl)-5-(propan-2-ylsulfamoyl)benzoic acid
SMILESCC(C)NS(=O)(=O)c1cc(C(=O)O)cc(-c2ccccc2F)c1
InChIInChI=1S/C16H16FNO4S/c1-10(2)18-23(21,22)13-8-11(7-12(9-13)16(19)20)14-5-3-4-6-15(14)17/h3-10,18H,1-2H3,(H,19,20)
InChIKeyNYKMHCJNIKJVDZ-UHFFFAOYSA-N
XLogP2.88
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-5-(propan-2-ylsulfamoyl)benzoic acid?
The IUPAC name of 3-(2-fluorophenyl)-5-(propan-2-ylsulfamoyl)benzoic acid (CID 56871086) is 3-(2-fluorophenyl)-5-(propan-2-ylsulfamoyl)benzoic acid.
What is the SMILES notation for 3-(2-fluorophenyl)-5-(propan-2-ylsulfamoyl)benzoic acid?
The canonical SMILES for 3-(2-fluorophenyl)-5-(propan-2-ylsulfamoyl)benzoic acid is CC(C)NS(=O)(=O)c1cc(C(=O)O)cc(-c2ccccc2F)c1.
What is the InChIKey of 3-(2-fluorophenyl)-5-(propan-2-ylsulfamoyl)benzoic acid?
The InChIKey is NYKMHCJNIKJVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO4S/c1-10(2)18-23(21,22)13-8-11(7-12(9-13)16(19)20)14-5-3-4-6-15(14)17/h3-10,18H,1-2H3,(H,19,20).
What are the key properties of 3-(2-fluorophenyl)-5-(propan-2-ylsulfamoyl)benzoic acid?
3-(2-fluorophenyl)-5-(propan-2-ylsulfamoyl)benzoic acid has a molecular weight of 337.37 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-5-(propan-2-ylsulfamoyl)benzoic acid is sourced from PubChem (CID 56871086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).