2-cyano-2,3-dihydro-1-benzofuran-5-sulfonyl chloride

• ChemBase ID: 248737
• Molecular Formular: C9H6ClNO3S
• Molecular Mass: 243.66684
• Monoisotopic Mass: 242.97569174
• SMILES: S(=O)(=O)(c1cc2c(OC(C#N)C2)cc1)Cl
• Canonical SMILES: N#CC1Oc2c(C1)cc(cc2)S(=O)(=O)Cl
• InChI: InChI=1S/C9H6ClNO3S/c10-15(12,13)8-1-2-9-6(4-8)3-7(5-11)14-9/h1-2,4,7H,3H2
• InChIKey: GRGSWJAGSVSUTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164304647
• PubChem CID: 71758575

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5496546
• LogD (pH = 7.4): 1.5496546
• Log P: 1.5496546
• Molar Refractivity: 54.8342 cm^3
• Polarizability: 21.800104 Å^3
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.041

Product Information

• Purity: 95%