5-(dimethylamino)-N-{2-[(methylsulfanyl)sulfonyl]ethyl}naphthalene-1-sulfonamide

• ChemBase编号: 91578
• 分子式: C15H20N2O4S3
• 平均质量: 388.5253
• 单一同位素质量: 388.05852013
• SMILES: N(c1cccc2c1cccc2S(=O)(=O)NCCS(=O)(=O)SC)(C)C
• Canonical SMILES: CSS(=O)(=O)CCNS(=O)(=O)c1cccc2c1cccc2N(C)C
• InChI: InChI=1S/C15H20N2O4S3/c1-17(2)14-8-4-7-13-12(14)6-5-9-15(13)24(20,21)16-10-11-23(18,19)22-3/h4-9,16H,10-11H2,1-3H3
• InChIKey: JERXQUHPXSXTAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(dimethylamino)-N-{2-[(methylsulfanyl)sulfonyl]ethyl}naphthalene-1-sulfonamide
• IUPAC传统名: 5-(dimethylamino)-N-[2-(methylsulfanylsulfonyl)ethyl]naphthalene-1-sulfonamide
• 别名: 2-(5-Dimethylaminonaphth-1-ylsulphonamido)ethylmethanethiosulphonate; Dansylamidoethyl methanethiosulphonate [MTS-Dansyl]

登记号

• MDL号: MFCD08445467
• PubChem SID: 162078277
• PubChem CID: 2735911

理论计算性质

• Acid pKa: 9.90988
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7647393
• LogD (pH = 7.4): 1.8175716
• Log P: 1.819493
• 摩尔折射率: 99.6867 cm^3
• 极化性: 40.76668 Å^3
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

详细说明

Apollo Scientific Ltd - OR7352T

A florescent MTS reagent that reacts specifically & rapidlywith thiols.