6-sulfamoyl-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid

• ChemBase ID: 271468
• Molecular Formular: C10H11NO5S
• Molecular Mass: 257.26304
• Monoisotopic Mass: 257.03579346
• SMILES: S(=O)(=O)(c1cc2CC(C(=O)O)COc2cc1)N
• Canonical SMILES: OC(=O)C1COc2c(C1)cc(cc2)S(=O)(=O)N
• InChI: InChI=1S/C10H11NO5S/c11-17(14,15)8-1-2-9-6(4-8)3-7(5-16-9)10(12)13/h1-2,4,7H,3,5H2,(H,12,13)(H2,11,14,15)
• InChIKey: JPLWTCNEAYJRLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444529
• PubChem SID: 164327378
• PubChem CID: 16228018

CALCULATED PROPERTIES

• Acid pKa: 3.1103563
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.076314
• LogD (pH = 7.4): -3.1755428
• Log P: 0.28471446
• Molar Refractivity: 58.6756 cm^3
• Polarizability: 23.581995 Å^3
• Polar Surface Area: 106.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): 0.126

Product Information

• Purity: 95%