3-(2,3,5,6-tetramethylbenzenesulfonamido)benzoic acid

• ChemBase ID: 297192
• Molecular Formular: C17H19NO4S
• Molecular Mass: 333.40206
• Monoisotopic Mass: 333.10347909
• SMILES: Cc1cc(c(c(c1C)S(=O)(=O)Nc1cccc(c1)C(=O)O)C)C
• Canonical SMILES: OC(=O)c1cccc(c1)NS(=O)(=O)c1c(C)c(C)cc(c1C)C
• InChI: InChI=1S/C17H19NO4S/c1-10-8-11(2)13(4)16(12(10)3)23(21,22)18-15-7-5-6-14(9-15)17(19)20/h5-9,18H,1-4H3,(H,19,20)
• InChIKey: YLYTXIQORGJGNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3,5,6-tetramethylbenzenesulfonamido)benzoic acid
• IUPAC Traditional name: 3-(2,3,5,6-tetramethylbenzenesulfonamido)benzoic acid
• Synonyms: 3-(2,3,5,6-Tetramethylphenylsulfonylamino)benzoic acid; 3-(2,3,5,6-四甲基苯基磺酰胺)苯甲酸

Database IDs

• CAS Number: 838818-53-4
• MDL Number: MFCD06409495
• PubChem SID: 180682723
• PubChem CID: 2242903

CALCULATED PROPERTIES

• Acid pKa: 3.9658675
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6289318
• LogD (pH = 7.4): 0.9209701
• Log P: 4.1721797
• Molar Refractivity: 90.3112 cm^3
• Polarizability: 34.58936 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250-252°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%