4-oxo-3,4-dihydro-2H-1-benzopyran-6-sulfonamide

• ChemBase ID: 247973
• Molecular Formular: C9H9NO4S
• Molecular Mass: 227.23706
• Monoisotopic Mass: 227.02522877
• SMILES: S(=O)(=O)(c1cc2C(=O)CCOc2cc1)N
• Canonical SMILES: O=C1CCOc2c1cc(cc2)S(=O)(=O)N
• InChI: InChI=1S/C9H9NO4S/c10-15(12,13)6-1-2-9-7(5-6)8(11)3-4-14-9/h1-2,5H,3-4H2,(H2,10,12,13)
• InChIKey: NUJKYUFXSULTMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164303883
• PubChem CID: 16954393

CALCULATED PROPERTIES

• Acid pKa: 10.265356
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.082412004
• LogD (pH = 7.4): -0.08292963
• Log P: -0.0824054
• Molar Refractivity: 53.2222 cm^3
• Polarizability: 21.229675 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.251

Product Information

• Purity: 95%