4-(2-formylphenoxy)benzene-1-sulfonamide

• ChemBase ID: 297721
• Molecular Formular: C13H11NO4S
• Molecular Mass: 277.29574
• Monoisotopic Mass: 277.04087884
• SMILES: c1ccc(c(c1)C=O)Oc1ccc(cc1)S(=O)(=O)N
• Canonical SMILES: O=Cc1ccccc1Oc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C13H11NO4S/c14-19(16,17)12-7-5-11(6-8-12)18-13-4-2-1-3-10(13)9-15/h1-9H,(H2,14,16,17)
• InChIKey: XPTCFGSAQWFPKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-formylphenoxy)benzene-1-sulfonamide
• IUPAC Traditional name: 4-(2-formylphenoxy)benzenesulfonamide
• Synonyms: 4-(2-Formylphenoxy)benzenesulfonamide; 4-(2-formylphenoxy)benzenesulfonamide; 4-(2-甲酰基苯氧基)苯磺酰胺

Database IDs

• CAS Number: 902837-00-7
• MDL Number: MFCD08061110
• PubChem SID: 180683252
• PubChem CID: 42553490

CALCULATED PROPERTIES

• Acid pKa: 10.393778
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7920612
• LogD (pH = 7.4): 1.791676
• Log P: 1.7920661
• Molar Refractivity: 71.0407 cm^3
• Polarizability: 27.849554 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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: 98%