4-hydroxy-2,5-diphenyl-2,3-dihydro-1λ6-thiophene-1,1,3-trione

• ChemBase编号: 138628
• 分子式: C16H12O4S
• 平均质量: 300.32908
• 单一同位素质量: 300.04562986
• SMILES: c1ccc(cc1)C1C(=O)C(=C(S1(=O)=O)c1ccccc1)O
• Canonical SMILES: O=C1C(=C(S(=O)(=O)C1c1ccccc1)c1ccccc1)O
• InChI: InChI=1S/C16H12O4S/c17-13-14(18)16(12-9-5-2-6-10-12)21(19,20)15(13)11-7-3-1-4-8-11/h1-10,15,18H
• InChIKey: UIVWXNPUCAHAJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2,5-diphenyl-2,3-dihydro-1λ^6-thiophene-1,1,3-trione
• IUPAC传统名: 4-hydroxy-2,5-diphenyl-2H-1λ^6-thiophene-1,1,3-trione
• 别名: 2,5-二苯基-3-氧代-4-羟基-2,3-二氢噻吩-1,1-二氧化物; 4-羟基-2,5-二苯基-3-噻吩酮 1,1-二氧化物; 2,5-二苯基-3-氧代-4-羟基-2,3-二氢噻吩-1,1-二氧化物; 2,5-二苯基-4-羟基-3-氧-2,3-二氢噻吩 1,1-二氧化物; HOTDO; 2,5-Diphenyl-4-hydroxy-3-thiophenone 1,1-dioxide; 4-Hydroxy-2,5-diphenyl-3-thiophenone 1,1-dioxide; 4-Hydroxy-2,5-diphenyl-3(2H)-thiophenone 1,1-dioxide; 4-Hydroxy-2,5-diphenyl-3-thiophenone 1,1-dioxide; 2,5-Diphenyl-4-hydroxy-3-oxo-2,3-dihydrothiophene 1,1-dioxide; 4-Hydroxy-3-oxo-2,5-diphenyl-2,3-dihydrothiophene 1,1-dioxide

登记号

• CAS号: 54714-10-2
• MDL号: MFCD00075268
• Beilstein号: 544870
• PubChem SID: 24861176; 162232880
• PubChem CID: 388546

理论计算性质

• Acid pKa: 6.248654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3604445
• LogD (pH = 7.4): 1.2525302
• Log P: 2.4317071
• 摩尔折射率: 80.0432 cm^3
• 极化性: 31.24351 Å^3
• 极化表面积: 71.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 238-240 °C(lit.); 238-241°C

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36; 26-37
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥97.0% (S); 98%
• 级别: purum
• Empirical Formula (Hill Notation): C16H12O4S

详细说明

Sigma Aldrich - 43082

Other Notes
用于制备活化羧酸的极活泼试剂的原料1,2

参考文献

• Can be used in preparation of self-indicating active esters for linking amino acid residues to solid phase support: Angew. Chem. Int. Ed ., 15, 444 (1976). Compare 4,6-Diphenylthieno[3,4-d]-1,3-dioxol-2-one 5,5-dioxide, L13513. For peptide reagents, see Appendix 6.