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

• ChemBase ID: 246696
• Molecular Formular: C9H13NO3S
• Molecular Mass: 215.26942
• Monoisotopic Mass: 215.06161428
• SMILES: S(=O)(=O)(c1ccc(OC(C)C)cc1)N
• Canonical SMILES: CC(Oc1ccc(cc1)S(=O)(=O)N)C
• InChI: InChI=1S/C9H13NO3S/c1-7(2)13-8-3-5-9(6-4-8)14(10,11)12/h3-7H,1-2H3,(H2,10,11,12)
• InChIKey: YXCVEVBSFYRSMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propan-2-yloxy)benzene-1-sulfonamide
• IUPAC Traditional name: 4-isopropoxybenzenesulfonamide
• Synonyms: 4-(propan-2-yloxy)benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD11212974
• PubChem SID: 164302606
• PubChem CID: 17817955

CALCULATED PROPERTIES

• Acid pKa: 10.496456
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1949844
• LogD (pH = 7.4): 1.1946803
• Log P: 1.1949883
• Molar Refractivity: 53.8465 cm^3
• Polarizability: 21.82871 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 1.387

Product Information

• Purity: 95%