4-(5-tert-butyl-2,3-dimethylbenzenesulfonamido)benzoic acid

• ChemBase ID: 228661
• Molecular Formular: C19H23NO4S
• Molecular Mass: 361.45522
• Monoisotopic Mass: 361.13477922
• SMILES: S(=O)(=O)(c1cc(cc(c1C)C)C(C)(C)C)Nc1ccc(C(=O)O)cc1
• Canonical SMILES: Cc1cc(cc(c1C)S(=O)(=O)Nc1ccc(cc1)C(=O)O)C(C)(C)C
• InChI: InChI=1S/C19H23NO4S/c1-12-10-15(19(3,4)5)11-17(13(12)2)25(23,24)20-16-8-6-14(7-9-16)18(21)22/h6-11,20H,1-5H3,(H,21,22)
• InChIKey: OGLNQJYJSZKXKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-tert-butyl-2,3-dimethylbenzenesulfonamido)benzoic acid
• IUPAC Traditional name: 4-(5-tert-butyl-2,3-dimethylbenzenesulfonamido)benzoic acid
• Synonyms: 4-(5-tert-Butyl-2,3-dimethyl-benzenesulfonylamino)-benzoic acid

Database IDs

• MDL Number: MFCD02725565
• PubChem SID: 164284571
• PubChem CID: 1188105

CALCULATED PROPERTIES

• Acid pKa: 4.4896297
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6401832
• LogD (pH = 7.4): 1.8142655
• Log P: 4.690393
• Molar Refractivity: 98.8947 cm^3
• Polarizability: 38.33508 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.321

Product Information

• Purity: 95%