(2H-1,3-benzodioxol-5-yl)methanesulfonyl chloride

• ChemBase ID: 804785
• Molecular Formular: C8H7ClO4S
• Molecular Mass: 234.65678
• Monoisotopic Mass: 233.97535738
• SMILES: C(S(=O)(=O)Cl)c1cc2c(OCO2)cc1
• Canonical SMILES: ClS(=O)(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C8H7ClO4S/c9-14(10,11)4-6-1-2-7-8(3-6)13-5-12-7/h1-3H,4-5H2
• InChIKey: GKTXTEYFNRPKSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2H-1,3-benzodioxol-5-yl)methanesulfonyl chloride
• IUPAC Traditional name: 2H-1,3-benzodioxol-5-ylmethanesulfonyl chloride
• Synonyms: BENZO[1,3]DIOXOL-5-YL-METHANESULFONYL CHLORIDE

Database IDs

• CAS Number: 935534-05-7

CALCULATED PROPERTIES

• Acid pKa: 18.596138
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3049185
• LogD (pH = 7.4): 1.3049185
• Log P: 1.3049185
• Molar Refractivity: 50.6065 cm^3
• Polarizability: 20.850689 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%