oxolan-2-ylmethyl 4-methylbenzene-1-sulfonate

• ChemBase ID: 45314
• Molecular Formular: C12H16O4S
• Molecular Mass: 256.31804
• Monoisotopic Mass: 256.07692999
• SMILES: S(=O)(=O)(OCC1OCCC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)OCC1CCCO1
• InChI: InChI=1S/C12H16O4S/c1-10-4-6-12(7-5-10)17(13,14)16-9-11-3-2-8-15-11/h4-7,11H,2-3,8-9H2,1H3
• InChIKey: FDMKROMOVVBUIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxolan-2-ylmethyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: oxolan-2-ylmethyl 4-methylbenzenesulfonate
• Synonyms: tetrahydrofuran-2-ylmethyl 4-methylbenzenesulfonate; Tetrahydro-2-furanylmethyl 4-methylbenzenesulfonate

Database IDs

• MDL Number: MFCD00666151
• PubChem SID: 162050077
• PubChem CID: 4522871

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4641237
• LogD (pH = 7.4): 2.4641237
• Log P: 2.4641237
• Molar Refractivity: 64.4587 cm^3
• Polarizability: 26.119453 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44 - 45°C
• Hydrophobicity(logP): 1.97

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%