4-bromo-3-(propan-2-ylsulfamoyl)benzoic acid

C10H12BrNO4S — CID 977920

IUPAC4-bromo-3-(propan-2-ylsulfamoyl)benzoic acid
SMILESCC(C)NS(=O)(=O)c1cc(C(=O)O)ccc1Br
InChIInChI=1S/C10H12BrNO4S/c1-6(2)12-17(15,16)9-5-7(10(13)14)3-4-8(9)11/h3-6,12H,1-2H3,(H,13,14)
InChIKeyZPJGBLZOVQGRCW-UHFFFAOYSA-N
MW322.18 g/mol
LogP1.83
Rot. Bonds4

About 4-bromo-3-(propan-2-ylsulfamoyl)benzoic acid

4-bromo-3-(propan-2-ylsulfamoyl)benzoic acid (PubChem CID 977920) has the molecular formula C10H12BrNO4S and a molecular weight of 322.18 g/mol. Its IUPAC name is 4-bromo-3-(propan-2-ylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-bromo-3-(propan-2-ylsulfamoyl)benzoic acid
PubChem CID977920
Molecular FormulaC10H12BrNO4S
Molecular Weight322.18 g/mol
Exact Mass320.97
IUPAC Name4-bromo-3-(propan-2-ylsulfamoyl)benzoic acid
SMILESCC(C)NS(=O)(=O)c1cc(C(=O)O)ccc1Br
InChIInChI=1S/C10H12BrNO4S/c1-6(2)12-17(15,16)9-5-7(10(13)14)3-4-8(9)11/h3-6,12H,1-2H3,(H,13,14)
InChIKeyZPJGBLZOVQGRCW-UHFFFAOYSA-N
XLogP1.83
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.18
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(propan-2-ylsulfamoyl)benzoic acid?
The IUPAC name of 4-bromo-3-(propan-2-ylsulfamoyl)benzoic acid (CID 977920) is 4-bromo-3-(propan-2-ylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-bromo-3-(propan-2-ylsulfamoyl)benzoic acid?
The canonical SMILES for 4-bromo-3-(propan-2-ylsulfamoyl)benzoic acid is CC(C)NS(=O)(=O)c1cc(C(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-(propan-2-ylsulfamoyl)benzoic acid?
The InChIKey is ZPJGBLZOVQGRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO4S/c1-6(2)12-17(15,16)9-5-7(10(13)14)3-4-8(9)11/h3-6,12H,1-2H3,(H,13,14).
What are the key properties of 4-bromo-3-(propan-2-ylsulfamoyl)benzoic acid?
4-bromo-3-(propan-2-ylsulfamoyl)benzoic acid has a molecular weight of 322.18 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(propan-2-ylsulfamoyl)benzoic acid is sourced from PubChem (CID 977920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).