3-(tert-butylsulfamoyl)benzoic acid

• ChemBase ID: 238701
• Molecular Formular: C11H15NO4S
• Molecular Mass: 257.3061
• Monoisotopic Mass: 257.07217897
• SMILES: S(=O)(=O)(NC(C)(C)C)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)S(=O)(=O)NC(C)(C)C
• InChI: InChI=1S/C11H15NO4S/c1-11(2,3)12-17(15,16)9-6-4-5-8(7-9)10(13)14/h4-7,12H,1-3H3,(H,13,14)
• InChIKey: SDXFCMYPDCRZHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(tert-butylsulfamoyl)benzoic acid
• IUPAC Traditional name: 3-(tert-butylsulfamoyl)benzoic acid
• Synonyms: 3-(N-(tert-Butyl)sulfamoyl)benzoic acid; 3-[(tert-butylamino)sulfonyl]benzoic acid

Database IDs

• CAS Number: 222409-98-5
• MDL Number: MFCD06335785
• PubChem SID: 164294611
• PubChem CID: 2117579

CALCULATED PROPERTIES

• Acid pKa: 3.74521
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.24063757
• LogD (pH = 7.4): -1.7727982
• Log P: 1.5144953
• Molar Refractivity: 64.1744 cm^3
• Polarizability: 25.355612 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 2.369

Product Information

• Purity: 95%; 95+%