N-[(4-methoxyphenyl)methylidene]-4-methylbenzene-1-sulfonamide

• ChemBase ID: 142722
• Molecular Formular: C15H15NO3S
• Molecular Mass: 289.3495
• Monoisotopic Mass: 289.07726435
• SMILES: Cc1ccc(cc1)S(=O)(=O)/N=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=N/S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C15H15NO3S/c1-12-3-9-15(10-4-12)20(17,18)16-11-13-5-7-14(19-2)8-6-13/h3-11H,1-2H3
• InChIKey: NMFPHUIOZBSQGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methoxyphenyl)methylidene]-4-methylbenzene-1-sulfonamide
• IUPAC Traditional name: N-[(4-methoxyphenyl)methylidene]-4-methylbenzenesulfonamide
• Synonyms: N-(4-Methoxybenzylidene)-4-methylbenzenesulfonamide; N-(4-甲氧基亚苄基)-4-甲基苯磺酰胺

Database IDs

• CAS Number: 14674-38-5
• MDL Number: MFCD00507558
• Beilstein Number: 2383265
• PubChem SID: 162236948
• PubChem CID: 5706325

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.200227
• LogD (pH = 7.4): 3.2002296
• Log P: 3.2002296
• Molar Refractivity: 79.3194 cm^3
• Polarizability: 30.890526 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127-132 °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): C15H15NO3S

DETAILS

Sigma Aldrich - 712434

Packaging
5 g in glass bottle