4-(propan-2-yl)benzene-1-sulfonamide

• ChemBase ID: 29762
• Molecular Formular: C9H13NO2S
• Molecular Mass: 199.27002
• Monoisotopic Mass: 199.06669966
• SMILES: c1(ccc(cc1)C(C)C)S(=O)(=O)N
• Canonical SMILES: CC(c1ccc(cc1)S(=O)(=O)N)C
• InChI: InChI=1S/C9H13NO2S/c1-7(2)8-3-5-9(6-4-8)13(10,11)12/h3-7H,1-2H3,(H2,10,11,12)
• InChIKey: WVOWEROKBOQYLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propan-2-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-isopropylbenzenesulfonamide
• Synonyms: 4-Isopropylbenzenesulfonamide; 4-Isopropylbenzenesulfonamide; 4-异丙基苯磺酰胺

Database IDs

• CAS Number: 6335-39-3
• MDL Number: MFCD00457071
• PubChem SID: 160993069
• PubChem CID: 232314

CALCULATED PROPERTIES

• Acid pKa: 10.419155
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8242811
• LogD (pH = 7.4): 1.8239177
• Log P: 1.8242857
• Molar Refractivity: 52.4067 cm^3
• Polarizability: 21.05037 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-106°C

Safety Information

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

Product Information

• Purity: 97%