3-(tert-butylsulfamoyl)-4-chlorobenzoic acid

• ChemBase ID: 233732
• Molecular Formular: C11H14ClNO4S
• Molecular Mass: 291.75116
• Monoisotopic Mass: 291.03320661
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1Cl)NC(C)(C)C
• Canonical SMILES: OC(=O)c1ccc(c(c1)S(=O)(=O)NC(C)(C)C)Cl
• InChI: InChI=1S/C11H14ClNO4S/c1-11(2,3)13-18(16,17)9-6-7(10(14)15)4-5-8(9)12/h4-6,13H,1-3H3,(H,14,15)
• InChIKey: CICPHGOQDCGVPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(tert-butylsulfamoyl)-4-chlorobenzoic acid
• IUPAC Traditional name: 3-(tert-butylsulfamoyl)-4-chlorobenzoic acid
• Synonyms: 3-[(tert-butylamino)sulfonyl]-4-chlorobenzoic acid

Database IDs

• CAS Number: 59815-50-8
• MDL Number: MFCD04621639
• PubChem SID: 164289642
• PubChem CID: 2393878

CALCULATED PROPERTIES

• Acid pKa: 3.7939832
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4104445
• LogD (pH = 7.4): -1.1543311
• Log P: 2.1185398
• Molar Refractivity: 68.9792 cm^3
• Polarizability: 27.32632 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 214°C
• Hydrophobicity(logP): 2.898

Product Information

• Purity: 95%