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

• ChemBase ID: 50674
• Molecular Formular: C10H9ClO3S
• Molecular Mass: 244.69466
• Monoisotopic Mass: 243.99609283
• SMILES: S(=O)(=O)(c1cc2C(=O)CCCc2cc1)Cl
• Canonical SMILES: O=C1CCCc2c1cc(cc2)S(=O)(=O)Cl
• InChI: InChI=1S/C10H9ClO3S/c11-15(13,14)8-5-4-7-2-1-3-10(12)9(7)6-8/h4-6H,1-3H2
• InChIKey: MMZRMUIHNXQIRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-oxo-5,6,7,8-tetrahydronaphthalene-2-sulfonyl chloride
• IUPAC Traditional name: 8-oxo-6,7-dihydro-5H-naphthalene-2-sulfonyl chloride
• Synonyms: 8-oxo-5,6,7,8-tetrahydro-2-naphthalenesulfonoyl chloride; 8-oxo-5,6,7,8-tetrahydronaphthalene-2-sulfonyl chloride; 8-Oxo-5,6,7,8-tetrahydro-2-naphthalene-sulfonoyl chloride

Database IDs

• MDL Number: MFCD10691397
• PubChem SID: 162055437
• PubChem CID: 43118908

CALCULATED PROPERTIES

• Acid pKa: 16.317673
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2274277
• LogD (pH = 7.4): 2.2274277
• Log P: 2.2274277
• Molar Refractivity: 58.5209 cm^3
• Polarizability: 23.109154 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60 °C
• Hydrophobicity(logP): 0.153

Safety Information

• Storage Condition: Store under N2
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%