4-cyclohexyl-6-phenyl-2H-1,3,5λ6-[1λ6]thieno[3,4-d][1,3]dioxole-2,5,5-trione

• ChemBase ID: 138944
• Molecular Formular: C17H16O5S
• Molecular Mass: 332.37094
• Monoisotopic Mass: 332.07184461
• SMILES: c1ccc(cc1)C1=c2c(=C(S1(=O)=O)C1CCCCC1)oc(=O)o2
• Canonical SMILES: O=c1oc2=C(C3CCCCC3)S(=O)(=O)C(=c2o1)c1ccccc1
• InChI: InChI=1S/C17H16O5S/c18-17-21-13-14(22-17)16(12-9-5-2-6-10-12)23(19,20)15(13)11-7-3-1-4-8-11/h1,3-4,7-8,12H,2,5-6,9-10H2
• InChIKey: SQPHIXDZDZUSJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclohexyl-6-phenyl-2H-1,3,5λ^6-[1λ^6]thieno[3,4-d][1,3]dioxole-2,5,5-trione
• IUPAC Traditional name: 4-cyclohexyl-6-phenyl-1,3,5λ^6-[1λ^6]thieno[3,4-d][1,3]dioxole-2,5,5-trione
• Synonyms: Steglich’s reagent; TDO-carbonate; 4,6-Diphenylthieno[3,4-d]-1,3-dioxol-2-one 5,5-dioxide; Steglich 试剂; TDO-碳酸酯; 4,6-二苯基噻吩[3,4-d]-1,3-二氧代-2-酮-5,5-二氧化物

Database IDs

• CAS Number: 54714-11-3
• EC Number: 259-301-2
• MDL Number: MFCD00040564
• Beilstein Number: 1396884
• PubChem SID: 24861359; 162233195
• PubChem CID: 71310197

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0321066
• LogD (pH = 7.4): 3.0321066
• Log P: 3.0321066
• Molar Refractivity: 86.5592 cm^3
• Polarizability: 33.64199 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230-290 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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%
• Empirical Formula (Hill Notation): C17H10O5S

DETAILS

Sigma Aldrich - 345903

Packaging
1 g in glass bottle