3,4-dihydro-2H-1-benzopyran-6-sulfonyl chloride

• ChemBase ID: 89045
• Molecular Formular: C9H9ClO3S
• Molecular Mass: 232.68396
• Monoisotopic Mass: 231.99609283
• SMILES: S(=O)(=O)(c1ccc2c(c1)CCCO2)Cl
• Canonical SMILES: ClS(=O)(=O)c1ccc2c(c1)CCCO2
• InChI: InChI=1S/C9H9ClO3S/c10-14(11,12)8-3-4-9-7(6-8)2-1-5-13-9/h3-4,6H,1-2,5H2
• InChIKey: YWWYZRQBPOAOMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-1-benzopyran-6-sulfonyl chloride
• IUPAC Traditional name: 3,4-dihydro-2H-1-benzopyran-6-sulfonyl chloride
• Synonyms: 3,4-Dihydro-2H-chromene-6-sulphonyl chloride; Chroman-6-sulphonyl chloride; chroman-6-sulfonyl chloride; 3,4-dihydro-2H-1-benzopyran-6-sulfonyl chloride

Database IDs

• CAS Number: 946409-11-6
• MDL Number: MFCD09897729
• PubChem SID: 162075931
• PubChem CID: 24267858

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2463348
• LogD (pH = 7.4): 2.2463348
• Log P: 2.2463348
• Molar Refractivity: 54.626 cm^3
• Polarizability: 21.824846 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C; 84-86.5°C
• Hydrophobicity(logP): 0.633

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%; 97%