10-(benzyloxy)-8-thiahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(22),2,4,6,9,11,13,15,17,20,23-undecaen-19-one

• ChemBase编号: 135815
• 分子式: C30H18O2S
• 平均质量: 442.52772
• 单一同位素质量: 442.10275082
• SMILES: c1ccc(cc1)COc1cc2c3ccccc3c(=O)c3c2c2c1sc1ccccc1c2cc3
• Canonical SMILES: O=c1c2ccccc2c2c3c1ccc1c3c(c(c2)OCc2ccccc2)sc2c1cccc2
• InChI: InChI=1S/C30H18O2S/c31-29-22-12-5-4-10-19(22)24-16-25(32-17-18-8-2-1-3-9-18)30-28-21(14-15-23(29)27(24)28)20-11-6-7-13-26(20)33-30/h1-16H,17H2
• InChIKey: ZIHGSJTXTGZPTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-(benzyloxy)-8-thiahexacyclo[10.10.2.0^2,^7.0^9,^2^3.0^1^3,^1^8.0^2^0,^2^4]tetracosa-1(22),2,4,6,9,11,13,15,17,20,23-undecaen-19-one
• IUPAC传统名: 10-(benzyloxy)-8-thiahexacyclo[10.10.2.0^2,^7.0^9,^2^3.0^1^3,^1^8.0^2^0,^2^4]tetracosa-1(22),2,4,6,9,11,13,15,17,20,23-undecaen-19-one
• 别名: 6-(苄氧基)-14H-蒽并[2,1,9-mna]噻吨-14-酮; 噻吨酮-64; 6-(Benzyloxy)-14H-anthra [2,1,9-mna]thioxanthen-14-one; Thioxanthone-64

登记号

• MDL号: MFCD07785753
• PubChem SID: 24883139; 162230086
• PubChem CID: 16217789

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 7.525586
• LogD (pH = 7.4): 7.525586
• Log P: 7.525586
• 摩尔折射率: 135.0 cm^3
• 极化性: 55.80749 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 250 °C (dec.)
• 紫外吸收波长: λmax 536 nm in toluene

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 主要成分: Dye content, 90%
• Empirical Formula (Hill Notation): C30H18O2S