4-methyl-N-[(1E)-phenylmethylidene]benzene-1-sulfonamide

• ChemBase ID: 142400
• Molecular Formular: C14H13NO2S
• Molecular Mass: 259.32352
• Monoisotopic Mass: 259.06669966
• SMILES: Cc1ccc(cc1)S(=O)(=O)/N=C/c1ccccc1
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)/N=C/c1ccccc1
• InChI: InChI=1S/C14H13NO2S/c1-12-7-9-14(10-8-12)18(16,17)15-11-13-5-3-2-4-6-13/h2-11H,1H3
• InChIKey: HVCKVBQOKOFBFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-[(1E)-phenylmethylidene]benzene-1-sulfonamide; 4-methyl-N-(phenylmethylidene)benzene-1-sulfonamide
• IUPAC Traditional name: 4-methyl-N-[(1E)-phenylmethylidene]benzenesulfonamide; 4-methyl-N-(phenylmethylidene)benzenesulfonamide
• Synonyms: N-Benzylidene-4-methylbenzenesulfonamide; N-(Tosyl)benzylideneamine; N-Benzylidene-4-methylbenzenesulfonamide; N-Benzylidene-4-toluenesulfonamide; N-Benzylidene-p-toluenesulfonamide; N-(p-Methylbenzenesulfonyl)benzaldimine; (E)-N-Benzylidene-4-methylbenzensulfonamide; N-(对甲基苯磺酰基)苯甲醛亚胺; N-亚苄基-4-甲基苯磺酰胺

Database IDs

• CAS Number: 13707-41-0; 51608-60-7
• MDL Number: MFCD00964117
• Beilstein Number: 2115660
• PubChem SID: 162236630
• PubChem CID: 9581542

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.357898
• LogD (pH = 7.4): 3.3579009
• Log P: 3.3579009
• Molar Refractivity: 72.8562 cm^3
• Polarizability: 28.372156 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-115 °C; 112-117 °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: ≥98.5% (HPLC); 95+%; 97%; 99%
• Empirical Formula (Hill Notation): C14H13NO2S

DETAILS

Sigma Aldrich - 730394

Packaging
1 g in glass bottle

Sigma Aldrich - 711802

Packaging
1 g in poly tube
5 g in poly bottle