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

• ChemBase ID: 25223
• Molecular Formular: C10H11ClO2S
• Molecular Mass: 230.71114
• Monoisotopic Mass: 230.01682827
• SMILES: S(=O)(=O)(c1cc2c(cc1)CCCC2)Cl
• Canonical SMILES: ClS(=O)(=O)c1ccc2c(c1)CCCC2
• InChI: InChI=1S/C10H11ClO2S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h5-7H,1-4H2
• InChIKey: FNEIMPFRVQQOMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6,7,8-tetrahydronaphthalene-2-sulfonyl chloride
• IUPAC Traditional name: 5,6,7,8-tetrahydronaphthalene-2-sulfonyl chloride
• Synonyms: 5,6,7,8-Tetrahydronaphthalene-2-sulfonyl chloride; 5,6,7,8-Tetrahydro-naphthalene-2-sulfonyl chloride

Database IDs

• CAS Number: 61551-49-3
• MDL Number: MFCD06655218
• PubChem SID: 160988530
• PubChem CID: 4868371

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.371803
• LogD (pH = 7.4): 3.371803
• Log P: 3.371803
• Molar Refractivity: 57.7344 cm^3
• Polarizability: 22.85681 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Partition Coefficient: 3.143
• Hydrophobicity(logP): 1.742

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%