2-cyano-2,3-dihydro-1-benzofuran-5-sulfonamide

• ChemBase ID: 248736
• Molecular Formular: C9H8N2O3S
• Molecular Mass: 224.23642
• Monoisotopic Mass: 224.02556313
• SMILES: S(=O)(=O)(c1cc2c(OC(C#N)C2)cc1)N
• Canonical SMILES: N#CC1Oc2c(C1)cc(cc2)S(=O)(=O)N
• InChI: InChI=1S/C9H8N2O3S/c10-5-7-3-6-4-8(15(11,12)13)1-2-9(6)14-7/h1-2,4,7H,3H2,(H2,11,12,13)
• InChIKey: UVRLSUUFPVTLFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-2,3-dihydro-1-benzofuran-5-sulfonamide
• IUPAC Traditional name: 2-cyano-2,3-dihydro-1-benzofuran-5-sulfonamide
• Synonyms: 2-cyano-2,3-dihydro-1-benzofuran-5-sulfonamide

Database IDs

• PubChem SID: 164304646
• PubChem CID: 71758574

CALCULATED PROPERTIES

• Acid pKa: 10.43508
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.20937783
• LogD (pH = 7.4): 0.20902756
• Log P: 0.2093823
• Molar Refractivity: 52.7979 cm^3
• Polarizability: 21.003855 Å^3
• Polar Surface Area: 93.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.582

Product Information

• Purity: 95%