4-methylbenzene-1-sulfonamide; formaldehyde

• ChemBase ID: 138187
• Molecular Formular: C8H11NO3S
• Molecular Mass: 201.24284
• Monoisotopic Mass: 201.04596422
• SMILES: Cc1ccc(cc1)S(=O)(=O)N.C=O
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N.O=C
• InChI: InChI=1S/C7H9NO2S.CH2O/c1-6-2-4-7(5-3-6)11(8,9)10;1-2/h2-5H,1H3,(H2,8,9,10);1H2
• InChIKey: YEQFXLJGRXZCFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylbenzene-1-sulfonamide; formaldehyde
• IUPAC Traditional name: formaldehyde; p-toluenesulfonamide
• Synonyms: Poly(p-toluenesulfonamide-co-formaldehyde); 聚(对甲苯磺酰胺-co-甲醛)

Database IDs

• CAS Number: 25035-71-6
• MDL Number: MFCD00132794
• PubChem SID: 162232445
• PubChem CID: 159985

CALCULATED PROPERTIES

• Acid pKa: 10.456078
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0926937
• LogD (pH = 7.4): 1.09236
• Log P: 1.092698
• Molar Refractivity: 43.2571 cm^3
• Polarizability: 17.380774 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3