3,4-dihydro-2H-1-benzopyran-8-sulfonyl chloride

• ChemBase ID: 101542
• Molecular Formular: C9H9ClO3S
• Molecular Mass: 232.68396
• Monoisotopic Mass: 231.99609283
• SMILES: S(=O)(=O)(c1c2OCCCc2ccc1)Cl
• Canonical SMILES: ClS(=O)(=O)c1cccc2c1OCCC2
• InChI: InChI=1S/C9H9ClO3S/c10-14(11,12)8-5-1-3-7-4-2-6-13-9(7)8/h1,3,5H,2,4,6H2
• InChIKey: ICMATZNLBWDEAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-1-benzopyran-8-sulfonyl chloride
• IUPAC Traditional name: 3,4-dihydro-2H-1-benzopyran-8-sulfonyl chloride
• Synonyms: chroman-8-sulfonyl chloride

Database IDs

• CAS Number: 1048970-15-5
• MDL Number: MFCD12198124
• PubChem SID: 162087587
• PubChem CID: 45594303

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: 21.828499 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%