6-chloro-5-oxo-5,6,7,8-tetrahydronaphthalene-2-sulfonyl chloride

• ChemBase ID: 266249
• Molecular Formular: C10H8Cl2O3S
• Molecular Mass: 279.13972
• Monoisotopic Mass: 277.95712048
• SMILES: S(=O)(=O)(c1cc2c(C(=O)C(CC2)Cl)cc1)Cl
• Canonical SMILES: ClC1CCc2c(C1=O)ccc(c2)S(=O)(=O)Cl
• InChI: InChI=1S/C10H8Cl2O3S/c11-9-4-1-6-5-7(16(12,14)15)2-3-8(6)10(9)13/h2-3,5,9H,1,4H2
• InChIKey: XEYCMXXVBYGLFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-5-oxo-5,6,7,8-tetrahydronaphthalene-2-sulfonyl chloride
• IUPAC Traditional name: 6-chloro-5-oxo-7,8-dihydro-6H-naphthalene-2-sulfonyl chloride
• Synonyms: 6-chloro-5-oxo-5,6,7,8-tetrahydronaphthalene-2-sulfonyl chloride

Database IDs

• MDL Number: MFCD15209628
• PubChem SID: 164322159
• PubChem CID: 47002637

CALCULATED PROPERTIES

• Acid pKa: 15.227488
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7109537
• LogD (pH = 7.4): 2.7109537
• Log P: 2.7109537
• Molar Refractivity: 63.0641 cm^3
• Polarizability: 25.012966 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 0.386

Product Information

• Purity: 95%