4-ethylbenzene-1-sulfonamide; silanone

• ChemBase ID: 137299
• Molecular Formular: C8H13NO3SSi
• Molecular Mass: 231.34422
• Monoisotopic Mass: 231.03854081
• SMILES: CCc1ccc(cc1)S(=O)(=O)N.O=[SiH2]
• Canonical SMILES: CCc1ccc(cc1)S(=O)(=O)N.[SiH2]=O
• InChI: InChI=1S/C8H11NO2S.H2OSi/c1-2-7-3-5-8(6-4-7)12(9,10)11;1-2/h3-6H,2H2,1H3,(H2,9,10,11);2H2
• InChIKey: YQAYZZQADRZEMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethylbenzene-1-sulfonamide; silanone
• IUPAC Traditional name: 4-ethylbenzenesulfonamide; silicon monoxide
• Synonyms: Aminosulfo-2-Ar functionalized silica gel; 4-Ethyl-benzene sulfonamide-functionalized silica gel; 氨基磺酸-2-芳基官能化硅胶; 4-乙基-苯磺酰胺官能化硅胶

Database IDs

• CAS Number: 1173021-99-2
• MDL Number: MFCD03096015
• PubChem SID: 162231563
• PubChem CID: 45052148

CALCULATED PROPERTIES

• Acid pKa: 10.437491
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5372622
• LogD (pH = 7.4): 1.5369139
• Log P: 1.5372666
• Molar Refractivity: 47.8581 cm^3
• Polarizability: 19.21464 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Particle Size: 200-400 mesh
• Pore Size: 60 Å pore size
• Surface Area: 500 m2/g
• Extent of Labeling: 0.9 mmol/g loading