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

• ChemBase ID: 246706
• Molecular Formular: C9H11NO3S
• Molecular Mass: 213.25354
• Monoisotopic Mass: 213.04596422
• SMILES: S(=O)(=O)(c1cc2c(OCCC2)cc1)N
• Canonical SMILES: NS(=O)(=O)c1ccc2c(c1)CCCO2
• InChI: InChI=1S/C9H11NO3S/c10-14(11,12)8-3-4-9-7(6-8)2-1-5-13-9/h3-4,6H,1-2,5H2,(H2,10,11,12)
• InChIKey: AZLIFDXUTNJPRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18897577
• PubChem SID: 164302616
• PubChem CID: 63840602

CALCULATED PROPERTIES

• Acid pKa: 10.534417
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9060589
• LogD (pH = 7.4): 0.90578026
• Log P: 0.9060625
• Molar Refractivity: 52.5897 cm^3
• Polarizability: 21.040298 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 1.093

Product Information

• Purity: 95%