oxetan-3-yl 4-methylbenzene-1-sulfonate

• ChemBase ID: 61769
• Molecular Formular: C10H12O4S
• Molecular Mass: 228.26488
• Monoisotopic Mass: 228.04562986
• SMILES: c1(ccc(cc1)C)S(=O)(=O)OC1COC1
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)OC1COC1
• InChI: InChI=1S/C10H12O4S/c1-8-2-4-10(5-3-8)15(11,12)14-9-6-13-7-9/h2-5,9H,6-7H2,1H3
• InChIKey: UMFWNFVHKAJOSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxetan-3-yl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: oxetan-3-yl 4-methylbenzenesulfonate
• Synonyms: 3-Oxetanyl 4-methylbenzenesulfonate; Oxetan-3-yl 4-methylbenzenesulfonate; p-Toluenesulfonic acid 3-oxetanyl ester; 3-Oxetanyl 4-methylbenzenesulfonate; 3-Oxetanyl p-toluenesulfonate

Database IDs

• CAS Number: 26272-83-3
• MDL Number: MFCD08544401
• PubChem SID: 162027510
• PubChem CID: 13153907

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8868012
• LogD (pH = 7.4): 1.8868012
• Log P: 1.8868012
• Molar Refractivity: 54.9487 cm^3
• Polarizability: 22.45771 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 372°C
• Flash Point: 179°C(354°F)
• Density: 1.34

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; 96%
• Empirical Formula (Hill Notation): C10H12O4S

DETAILS

Sigma Aldrich - L500054

Other Notes
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