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

• ChemBase ID: 271924
• Molecular Formular: C13H15NO3S
• Molecular Mass: 265.3281
• Monoisotopic Mass: 265.07726435
• SMILES: S(=O)(=O)(c1c2c(c(OC(C)C)cc1)cccc2)N
• Canonical SMILES: CC(Oc1ccc(c2c1cccc2)S(=O)(=O)N)C
• InChI: InChI=1S/C13H15NO3S/c1-9(2)17-12-7-8-13(18(14,15)16)11-6-4-3-5-10(11)12/h3-9H,1-2H3,(H2,14,15,16)
• InChIKey: MVHXFCVNQQZSBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propan-2-yloxy)naphthalene-1-sulfonamide
• IUPAC Traditional name: 4-isopropoxynaphthalene-1-sulfonamide
• Synonyms: 4-(propan-2-yloxy)naphthalene-1-sulfonamide

Database IDs

• MDL Number: MFCD11213117
• PubChem SID: 164327834
• PubChem CID: 37479566

CALCULATED PROPERTIES

• Acid pKa: 10.249567
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1844583
• LogD (pH = 7.4): 2.1839213
• Log P: 2.1844652
• Molar Refractivity: 70.2967 cm^3
• Polarizability: 29.30928 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 2.561

Product Information

• Purity: 95%