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

• ChemBase ID: 243898
• Molecular Formular: C9H7ClO4S
• Molecular Mass: 246.66748
• Monoisotopic Mass: 245.97535738
• SMILES: S(=O)(=O)(c1cc2c(OC(=O)CC2)cc1)Cl
• Canonical SMILES: O=C1CCc2c(O1)ccc(c2)S(=O)(=O)Cl
• InChI: InChI=1S/C9H7ClO4S/c10-15(12,13)7-2-3-8-6(5-7)1-4-9(11)14-8/h2-3,5H,1,4H2
• InChIKey: BYQFSTMVHKRAJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11054178
• PubChem SID: 164299808
• PubChem CID: 55279106

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8324724
• LogD (pH = 7.4): 1.8324724
• Log P: 1.8324724
• Molar Refractivity: 54.6495 cm^3
• Polarizability: 22.038298 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.346

Product Information

• Purity: 95%