4,5-dichloronaphthalene-1-sulfonyl chloride

• ChemBase ID: 235514
• Molecular Formular: C10H5Cl3O2S
• Molecular Mass: 295.5695
• Monoisotopic Mass: 293.90758344
• SMILES: S(=O)(=O)(c1c2c(c(cc1)Cl)c(Cl)ccc2)Cl
• Canonical SMILES: Clc1ccc(c2c1c(Cl)ccc2)S(=O)(=O)Cl
• InChI: InChI=1S/C10H5Cl3O2S/c11-7-3-1-2-6-9(16(13,14)15)5-4-8(12)10(6)7/h1-5H
• InChIKey: KDVZKVSHLRIZNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloronaphthalene-1-sulfonyl chloride
• IUPAC Traditional name: 4,5-dichloronaphthalene-1-sulfonyl chloride
• Synonyms: 4,5-dichloronaphthalene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD22196404
• PubChem SID: 164291424
• PubChem CID: 71755528

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.117115
• LogD (pH = 7.4): 4.117115
• Log P: 4.117115
• Molar Refractivity: 66.312 cm^3
• Polarizability: 27.6774 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 2.77

Product Information

• Purity: 95%