4-(propan-2-yloxy)naphthalene-1-sulfonyl chloride

• ChemBase ID: 256771
• Molecular Formular: C13H13ClO3S
• Molecular Mass: 284.75852
• Monoisotopic Mass: 284.02739296
• SMILES: S(=O)(=O)(c1c2c(c(OC(C)C)cc1)cccc2)Cl
• Canonical SMILES: CC(Oc1ccc(c2c1cccc2)S(=O)(=O)Cl)C
• InChI: InChI=1S/C13H13ClO3S/c1-9(2)17-12-7-8-13(18(14,15)16)11-6-4-3-5-10(11)12/h3-9H,1-2H3
• InChIKey: WLVIEZNFVFSZDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09050827
• PubChem SID: 164312681
• PubChem CID: 16778342

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5247374
• LogD (pH = 7.4): 3.5247374
• Log P: 3.5247374
• Molar Refractivity: 72.333 cm^3
• Polarizability: 30.05141 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 2.101

Product Information

• Purity: 95%