3,4-dihydronaphthalene-2-sulfonyl chloride

• ChemBase ID: 243407
• Molecular Formular: C10H9ClO2S
• Molecular Mass: 228.69526
• Monoisotopic Mass: 228.00117821
• SMILES: S(=O)(=O)(C1=Cc2c(CC1)cccc2)Cl
• Canonical SMILES: ClS(=O)(=O)C1=Cc2c(CC1)cccc2
• InChI: InChI=1S/C10H9ClO2S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-4,7H,5-6H2
• InChIKey: XFOWQBUKLCPMED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydronaphthalene-2-sulfonyl chloride
• IUPAC Traditional name: 3,4-dihydronaphthalene-2-sulfonyl chloride
• Synonyms: 3,4-dihydronaphthalene-2-sulfonyl chloride

Database IDs

• CAS Number: 17070-56-3
• MDL Number: MFCD06655248
• PubChem SID: 164299317
• PubChem CID: 4961709

CALCULATED PROPERTIES

• Acid pKa: 5.448455
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2420256
• LogD (pH = 7.4): 0.628634
• Log P: 2.5693924
• Molar Refractivity: 58.9164 cm^3
• Polarizability: 22.79287 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 1.504

Product Information

• Purity: 95%