[(2S)-5-oxooxolan-2-yl]methyl 4-methylbenzene-1-sulfonate

• ChemBase ID: 147287
• Molecular Formular: C12H14O5S
• Molecular Mass: 270.30156
• Monoisotopic Mass: 270.05619455
• SMILES: Cc1ccc(cc1)S(=O)(=O)OC[C@@H]1CCC(=O)O1
• Canonical SMILES: O=C1CC[C@H](O1)COS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C12H14O5S/c1-9-2-5-11(6-3-9)18(14,15)16-8-10-4-7-12(13)17-10/h2-3,5-6,10H,4,7-8H2,1H3/t10-/m0/s1
• InChIKey: MGAXYKDBRBNWKT-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S)-5-oxooxolan-2-yl]methyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: [(2S)-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate
• Synonyms: (S)-(+)-γ-Tosyloxymethyl-γ-butyrolactone; (S)-(+)-Dihydro-5-(p-tolylsulfonyloxymethyl)-2(3H)-furanone; (S)-(5-Oxotetrahydrofuran-2-yl)methyl 4-methylbenzenesulfonate; (S)-(+)-γ-甲苯磺酰氧基甲基-γ-丁内酯; (S)-(+)-二氢-5-(对甲苯基磺酰氧基甲基)-2(3H)-呋喃酮

Database IDs

• CAS Number: 58879-34-8
• MDL Number: MFCD00082548
• Beilstein Number: 4701928
• PubChem SID: 24862440; 162241477
• PubChem CID: 2724793

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.083328
• LogD (pH = 7.4): 2.083328
• Log P: 2.083328
• Molar Refractivity: 64.2133 cm^3
• Polarizability: 26.24266 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-88 °C(lit.)
• Optical Rotation: [α]20/D +46°, c = 1 in chloroform

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 98%
• Empirical Formula (Hill Notation): C12H14O5S

DETAILS

Sigma Aldrich - 364568

Packaging
1 g in glass bottle
250 mg in glass bottle