N-[(3-tert-butylphenyl)methyl]-4-(hydroxymethyl)benzene-1-sulfonamide

• ChemBase ID: 299736
• Molecular Formular: C18H23NO3S
• Molecular Mass: 333.44512
• Monoisotopic Mass: 333.1398646
• SMILES: CC(C)(C)c1cccc(c1)CNS(=O)(=O)c1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)S(=O)(=O)NCc1cccc(c1)C(C)(C)C
• InChI: InChI=1S/C18H23NO3S/c1-18(2,3)16-6-4-5-15(11-16)12-19-23(21,22)17-9-7-14(13-20)8-10-17/h4-11,19-20H,12-13H2,1-3H3
• InChIKey: PCKLUKJJPQGDHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-tert-butylphenyl)methyl]-4-(hydroxymethyl)benzene-1-sulfonamide
• IUPAC Traditional name: N-[(3-tert-butylphenyl)methyl]-4-(hydroxymethyl)benzenesulfonamide
• Synonyms: N-(3-tert-Butylbenzyl)-4-methoxybenzenesulfonamide

Database IDs

• MDL Number: MFCD22682917
• PubChem SID: 180685267
• PubChem CID: 73996280

CALCULATED PROPERTIES

• Acid pKa: 10.568567
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.305129
• LogD (pH = 7.4): 3.3048713
• Log P: 3.3051324
• Molar Refractivity: 93.207 cm^3
• Polarizability: 36.770977 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%