4-methyl-N-(5-methylhexa-3,4-dien-1-yl)benzene-1-sulfonamide

• ChemBase ID: 144561
• Molecular Formular: C14H19NO2S
• Molecular Mass: 265.37116
• Monoisotopic Mass: 265.11364985
• SMILES: Cc1ccc(cc1)S(=O)(=O)NCCC=C=C(C)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)NCCC=C=C(C)C
• InChI: InChI=1S/C14H19NO2S/c1-12(2)6-4-5-11-15-18(16,17)14-9-7-13(3)8-10-14/h4,7-10,15H,5,11H2,1-3H3
• InChIKey: LSSMBRKXEAJPMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-(5-methylhexa-3,4-dien-1-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-methyl-N-(5-methylhexa-3,4-dien-1-yl)benzenesulfonamide
• Synonyms: 4-Methyl-N-(5-methyl-3,4-hexadien-1-yl)benzenesulfonamide; N-Toluenesulfonyl-5-methyl-3,4-hexadienylamine; N-Tosyl-5-methyl-3,4-hexadienylamine

Database IDs

• CAS Number: 156900-59-3
• MDL Number: MFCD20527195
• PubChem SID: 162238773
• PubChem CID: 15638959

CALCULATED PROPERTIES

• Acid pKa: 10.40302
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2031984
• LogD (pH = 7.4): 3.2028215
• Log P: 3.2032034
• Molar Refractivity: 76.3087 cm^3
• Polarizability: 29.461864 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50-55 °C
• Flash Point: >110 °C; >230 °F

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
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C14H19NO2S

DETAILS

Sigma Aldrich - 740632

Packaging
250 mg in glass bottle