4-methoxynaphthalene-1-sulfonyl chloride

• ChemBase ID: 257739
• Molecular Formular: C11H9ClO3S
• Molecular Mass: 256.70536
• Monoisotopic Mass: 255.99609283
• SMILES: S(=O)(=O)(c1c2c(c(cc1)OC)cccc2)Cl
• Canonical SMILES: COc1ccc(c2c1cccc2)S(=O)(=O)Cl
• InChI: InChI=1S/C11H9ClO3S/c1-15-10-6-7-11(16(12,13)14)9-5-3-2-4-8(9)10/h2-7H,1H3
• InChIKey: AEUOWSIJWYQOJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxynaphthalene-1-sulfonyl chloride
• IUPAC Traditional name: 4-methoxynaphthalene-1-sulfonyl chloride
• Synonyms: 4-methoxynaphthalene-1-sulfonyl chloride; 4-methoxy-1-naphthalenesulfonyl chloride

Database IDs

• CAS Number: 56875-55-9
• MDL Number: MFCD08752807
• PubChem SID: 164313649
• PubChem CID: 16775501

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7513542
• LogD (pH = 7.4): 2.7513542
• Log P: 2.7513542
• Molar Refractivity: 63.1656 cm^3
• Polarizability: 26.373573 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 1.263

Product Information

• Purity: 95%