4-methylbenzene-1-(15N)sulfonamide

• ChemBase ID: 144995
• Molecular Formular: C7H9NO2S
• Molecular Mass: 172.2102689
• Monoisotopic Mass: 172.03243443
• SMILES: Cc1ccc(cc1)S(=O)(=O)[15NH2]
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)[15NH2]
• InChI: InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)/i8+1
• InChIKey: LMYRWZFENFIFIT-VJJZLTLGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylbenzene-1-(^1^5N)sulfonamide
• IUPAC Traditional name: 4-methylbenzene(^1^5N)sulfonamide
• Synonyms: p-Tosyl amide-15N; p-Toluenesulfonamide-15N; 对甲苯磺酰胺-15N

Database IDs

• CAS Number: 287476-18-0
• MDL Number: MFCD00084244
• PubChem SID: 162239205; 24872827
• PubChem CID: 16213613

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

Physical Property

• Melting Point: 138-139 °C(lit.)
• Flash Point: 202 °C; 395.6 °F
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Isotopic Purity: 99 atom % 15N
• Mol. Weight: mol wt 172.20 by atom % calculation
• Linear Formula: CH3C6H4SO215NH2

DETAILS

Sigma Aldrich - 493376

Packaging
1 g in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.