4-methyl-N-[(4-methylphenyl)methylidene]benzene-1-sulfonamide

• ChemBase ID: 142721
• Molecular Formular: C15H15NO2S
• Molecular Mass: 273.3501
• Monoisotopic Mass: 273.08234973
• SMILES: Cc1ccc(cc1)/C=N/S(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)/C=N/S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C15H15NO2S/c1-12-3-7-14(8-4-12)11-16-19(17,18)15-9-5-13(2)6-10-15/h3-11H,1-2H3
• InChIKey: CEZQVKAFKQRFDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-[(4-methylphenyl)methylidene]benzene-1-sulfonamide
• IUPAC Traditional name: 4-methyl-N-[(4-methylphenyl)methylidene]benzenesulfonamide
• Synonyms: N-(4-Methylbenzylidene)-4-methylbenzenesulfonamide; N-(4-甲基亚苄基)-4-甲基苯磺酰胺

Database IDs

• CAS Number: 75159-10-3
• MDL Number: MFCD02971476
• Beilstein Number: 2980175
• PubChem SID: 162236947
• PubChem CID: 9581574

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8713179
• LogD (pH = 7.4): 3.8713224
• Log P: 3.8713224
• Molar Refractivity: 77.8974 cm^3
• Polarizability: 30.13687 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-120 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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

• Purity: ≥97.0% (HPLC); 97%
• Empirical Formula (Hill Notation): C15H15NO2S

DETAILS

Sigma Aldrich - 712426

Packaging
5 g in glass bottle