4-methoxy-N-propylbenzene-1-sulfonamide

• ChemBase ID: 299763
• Molecular Formular: C10H15NO3S
• Molecular Mass: 229.296
• Monoisotopic Mass: 229.07726435
• SMILES: c1(ccc(cc1)OC)S(=O)(=O)NCCC
• Canonical SMILES: CCCNS(=O)(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C10H15NO3S/c1-3-8-11-15(12,13)10-6-4-9(14-2)5-7-10/h4-7,11H,3,8H2,1-2H3
• InChIKey: XPZPOYQIZLZPEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-N-propylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-methoxy-N-propylbenzenesulfonamide
• Synonyms: 4-Methoxy-N-propylbenzenesulfonamide

Database IDs

• MDL Number: MFCD01212764
• PubChem SID: 180685294
• PubChem CID: 2564908

CALCULATED PROPERTIES

• Acid pKa: 10.453662
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5246074
• LogD (pH = 7.4): 1.5242718
• Log P: 1.5246117
• Molar Refractivity: 58.8484 cm^3
• Polarizability: 23.6621 Å^3
• Polar Surface Area: 55.4 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: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%