phenylmethanesulfonamide

• ChemBase ID: 253384
• Molecular Formular: C7H9NO2S
• Molecular Mass: 171.21686
• Monoisotopic Mass: 171.03539953
• SMILES: S(=O)(=O)(Cc1ccccc1)N
• Canonical SMILES: NS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C7H9NO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10)
• InChIKey: ABOYDMHGKWRPFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenylmethanesulfonamide
• IUPAC Traditional name: benzenemethanesulfonamide
• Synonyms: Benzylsulfonamide; alpha-Toluenesulfonamide; phenylmethanesulfonamide; α-苄磺酰胺

Database IDs

• CAS Number: 4563-33-1
• EC Number: 224-935-0
• MDL Number: MFCD00041893
• PubChem SID: 164309294
• PubChem CID: 78318

CALCULATED PROPERTIES

• Acid pKa: 11.070146
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.34141177
• LogD (pH = 7.4): 0.3413306
• Log P: 0.3414128
• Molar Refractivity: 42.8033 cm^3
• Polarizability: 17.489079 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-104°C; 104 - 106°C
• Hydrophobicity(logP): 0.274

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%; 98%