oxane-4-sulfonyl chloride

• ChemBase ID: 265253
• Molecular Formular: C5H9ClO3S
• Molecular Mass: 184.64116
• Monoisotopic Mass: 183.99609283
• SMILES: S(=O)(=O)(C1CCOCC1)Cl
• Canonical SMILES: ClS(=O)(=O)C1CCOCC1
• InChI: InChI=1S/C5H9ClO3S/c6-10(7,8)5-1-3-9-4-2-5/h5H,1-4H2
• InChIKey: QQSBPTQNEOJFBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxane-4-sulfonyl chloride
• IUPAC Traditional name: oxane-4-sulfonyl chloride
• Synonyms: oxane-4-sulfonyl chloride; Tetrahydro-2H-pyran-4-sulfonyl chloride; TETRAHYDRO-PYRAN-4-SULFONYL CHLORIDE

Database IDs

• CAS Number: 338453-21-7
• MDL Number: MFCD07787616
• PubChem SID: 164321163
• PubChem CID: 22637030

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.07058728
• LogD (pH = 7.4): 0.07058728
• Log P: 0.07058728
• Molar Refractivity: 38.8263 cm^3
• Polarizability: 16.145506 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34 - 36°C
• Hydrophobicity(logP): -1.701

Product Information

• Purity: 95%; 95+%; 98%