4-(2,3,5,6-tetramethylbenzenesulfonamidomethyl)benzoic acid

• ChemBase ID: 236208
• Molecular Formular: C18H21NO4S
• Molecular Mass: 347.42864
• Monoisotopic Mass: 347.11912916
• SMILES: S(=O)(=O)(c1c(c(cc(c1C)C)C)C)NCc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)CNS(=O)(=O)c1c(C)c(C)cc(c1C)C
• InChI: InChI=1S/C18H21NO4S/c1-11-9-12(2)14(4)17(13(11)3)24(22,23)19-10-15-5-7-16(8-6-15)18(20)21/h5-9,19H,10H2,1-4H3,(H,20,21)
• InChIKey: PQPFGHOAPLHTAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3,5,6-tetramethylbenzenesulfonamidomethyl)benzoic acid
• IUPAC Traditional name: 4-(2,3,5,6-tetramethylbenzenesulfonamidomethyl)benzoic acid
• Synonyms: 4-({[(2,3,5,6-tetramethylphenyl)sulfonyl]amino}methyl)benzoic acid; 4-(2,3,5,6-Tetramethylphenylsulfonylaminomethyl)benzoic acid; 4-(2,3,5,6-四甲基苯基磺酰胺甲基)苯硼酸

Database IDs

• CAS Number: 690646-18-5
• MDL Number: MFCD05741686
• PubChem SID: 164292118
• PubChem CID: 852335

CALCULATED PROPERTIES

• Acid pKa: 4.0651226
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7916238
• LogD (pH = 7.4): 1.117937
• Log P: 4.238694
• Molar Refractivity: 95.1462 cm^3
• Polarizability: 36.428818 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240-242°C
• Hydrophobicity(logP): 4.328

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: 95%; 96%