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

• ChemBase ID: 247972
• Molecular Formular: C9H7ClO4S
• Molecular Mass: 246.66748
• Monoisotopic Mass: 245.97535738
• SMILES: S(=O)(=O)(c1cc2C(=O)CCOc2cc1)Cl
• Canonical SMILES: O=C1CCOc2c1cc(cc2)S(=O)(=O)Cl
• InChI: InChI=1S/C9H7ClO4S/c10-15(12,13)6-1-2-9-7(5-6)8(11)3-4-14-9/h1-2,5H,3-4H2
• InChIKey: UDHJEOIBCQHSND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-3,4-dihydro-2H-1-benzopyran-6-sulfonyl chloride
• IUPAC Traditional name: 4-oxo-2,3-dihydro-1-benzopyran-6-sulfonyl chloride
• Synonyms: 4-oxo-3,4-dihydro-2H-1-benzopyran-6-sulfonyl chloride

Database IDs

• MDL Number: MFCD19201154
• PubChem SID: 164303882
• PubChem CID: 22500934

CALCULATED PROPERTIES

• Acid pKa: 14.033231
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2578669
• LogD (pH = 7.4): 1.2578667
• Log P: 1.2578669
• Molar Refractivity: 55.2585 cm^3
• Polarizability: 22.027828 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.255

Product Information

• Purity: 95%