oxane-3-sulfonyl chloride

• ChemBase ID: 248788
• Molecular Formular: C5H9ClO3S
• Molecular Mass: 184.64116
• Monoisotopic Mass: 183.99609283
• SMILES: S(=O)(=O)(C1COCCC1)Cl
• Canonical SMILES: ClS(=O)(=O)C1CCCOC1
• InChI: InChI=1S/C5H9ClO3S/c6-10(7,8)5-2-1-3-9-4-5/h5H,1-4H2
• InChIKey: REOZIFJRADCIGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxane-3-sulfonyl chloride
• IUPAC Traditional name: oxane-3-sulfonyl chloride
• Synonyms: oxane-3-sulfonyl chloride

Database IDs

• MDL Number: MFCD18839197
• PubChem SID: 164304698
• PubChem CID: 53484596

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5279902
• LogD (pH = 7.4): 0.5279902
• Log P: 0.5279902
• Molar Refractivity: 38.6055 cm^3
• Polarizability: 16.145645 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.79

Product Information

• Purity: 95%