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

• ChemBase ID: 236217
• Molecular Formular: C10H11ClO3S
• Molecular Mass: 246.71054
• Monoisotopic Mass: 246.01174289
• SMILES: S(=O)(=O)(c1cc2c(OC(C2)(C)C)cc1)Cl
• Canonical SMILES: CC1(C)Oc2c(C1)cc(cc2)S(=O)(=O)Cl
• InChI: InChI=1S/C10H11ClO3S/c1-10(2)6-7-5-8(15(11,12)13)3-4-9(7)14-10/h3-5H,6H2,1-2H3
• InChIKey: SPOYJMNDIKTIEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08700512
• PubChem SID: 164292127
• PubChem CID: 15611038

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4989178
• LogD (pH = 7.4): 2.4989178
• Log P: 2.4989178
• Molar Refractivity: 59.082 cm^3
• Polarizability: 23.648075 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.262

Product Information

• Purity: 95%