3-(butylsulfamoyl)benzoic acid

• ChemBase ID: 292155
• Molecular Formular: C11H15NO4S
• Molecular Mass: 257.3061
• Monoisotopic Mass: 257.07217897
• SMILES: O=C(O)c1cccc(S(=O)(=O)NCCCC)c1
• Canonical SMILES: CCCCNS(=O)(=O)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C11H15NO4S/c1-2-3-7-12-17(15,16)10-6-4-5-9(8-10)11(13)14/h4-6,8,12H,2-3,7H2,1H3,(H,13,14)
• InChIKey: QQZLEFLDGXHDDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(butylsulfamoyl)benzoic acid
• IUPAC Traditional name: 3-(butylsulfamoyl)benzoic acid
• Synonyms: 3-(N-Butylsulfamoyl)benzoic acid

Database IDs

• CAS Number: 7385-16-2
• PubChem SID: 180677686
• PubChem CID: 16768097

CALCULATED PROPERTIES

• Acid pKa: 3.7454019
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.02948743
• LogD (pH = 7.4): -1.5027522
• Log P: 1.7844346
• Molar Refractivity: 64.2424 cm^3
• Polarizability: 25.35566 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%