2,3-dihydro-1,4-benzodioxine-5-sulfonyl chloride

• ChemBase ID: 267264
• Molecular Formular: C8H7ClO4S
• Molecular Mass: 234.65678
• Monoisotopic Mass: 233.97535738
• SMILES: S(=O)(=O)(c1c2c(OCCO2)ccc1)Cl
• Canonical SMILES: ClS(=O)(=O)c1cccc2c1OCCO2
• InChI: InChI=1S/C8H7ClO4S/c9-14(10,11)7-3-1-2-6-8(7)13-5-4-12-6/h1-3H,4-5H2
• InChIKey: WPRMKPUAZYSFOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1,4-benzodioxine-5-sulfonyl chloride
• IUPAC Traditional name: 2,3-dihydro-1,4-benzodioxine-5-sulfonyl chloride
• Synonyms: 2,3-dihydro-1,4-benzodioxine-5-sulfonyl chloride

Database IDs

• CAS Number: 87474-15-5
• MDL Number: MFCD05664641
• PubChem SID: 164323174
• PubChem CID: 47002974

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4326813
• LogD (pH = 7.4): 1.4326813
• Log P: 1.4326813
• Molar Refractivity: 51.2096 cm^3
• Polarizability: 20.820736 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.094

Product Information

• Purity: 95%