16-[4-(chlorosulfonyl)-2-sulfonatophenyl]-3-oxa-9$l^{5},23-diazaheptacyclo[17.7.1.1^{5,9}.0^{2,17}.0^{4,15}.0^{23,27}.0^{13,28}]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-9-ylium

• ChemBase编号: 102950
• 分子式: C31H29ClN2O6S2
• 平均质量: 625.15476
• 单一同位素质量: 624.11555634
• SMILES: [O-]S(=O)(=O)c1c(ccc(c1)S(=O)(=O)Cl)C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c1cc1CCCN3CCCc2c13
• Canonical SMILES: [O-]S(=O)(=O)c1cc(ccc1C1=c2cc3CCC[N+]4=c3c(c2Oc2c1cc1CCCN3c1c2CCC3)CCC4)S(=O)(=O)Cl
• InChI: InChI=1S/C31H29ClN2O6S2/c32-41(35,36)20-9-10-21(26(17-20)42(37,38)39)27-24-15-18-5-1-11-33-13-3-7-22(28(18)33)30(24)40-31-23-8-4-14-34-12-2-6-19(29(23)34)16-25(27)31/h9-10,15-17H,1-8,11-14H2
• InChIKey: MPLHNVLQVRSVEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 16-[4-(chlorosulfonyl)-2-sulfonatophenyl]-3-oxa-9$l^{5},23-diazaheptacyclo[17.7.1.1^{5,9}.0^{2,17}.0^{4,15}.0^{23,27}.0^{13,28}]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-9-ylium; 16-[4-(chlorosulfonyl)-2-sulfonatophenyl]-3-oxa-9λ^5,23-diazaheptacyclo[17.7.1.1^5,^9.0^2,^1^7.0^4,^1^5.0^2^3,^2^7.0^1^3,^2^8]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-9-ylium
• IUPAC传统名: texas red
• 别名: Texas Red; Sulforhodamine 101 sulfonyl chloride; SULFORHODAMINE 101 ACID CHLORIDE; Sulforhodamine 101 acid chloride; Texas Red

登记号

• CAS号: 82354-19-6
• MDL号: MFCD00012406
• Beilstein号: 8667894
• PubChem SID: 162091237; 24899558
• PubChem CID: 452705
• CHEBI ID: 51247
• Chemspider ID: 398742
• 维基百科标题: Texas_Red

理论计算性质

• Acid pKa: -2.2401292
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.2947772
• LogD (pH = 7.4): 3.3000572
• Log P: 0.8309433
• 摩尔折射率: 185.6387 cm^3
• 极化性: 63.110847 Å^3
• 极化表面积: 106.82 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

• 紫外吸收波长: λmax 369 nm; λmax 587 nm (2nd)
• 荧光: λex 586 nm; λem 605 nm in H2O

安全信息

• 保存条件: 0°C, Desiccate, Store Under Nitrogen
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-40-48/20/22
• 安全公开号: 36/37
• GHS危险品标识: GHS07; GHS08
• GHS警示词: Warning
• GHS危险声明: H315-H319-H351-H373
• GHS警示性声明: P281-P305 + P351 + P338
• 保存温度: -20°C

产品相关信息

• 纯度: Dye Content ~75%
• 主要成分: Dye content, ~75%; Dye content, 65%
• 杂质: ~1 mol/mol chloroform as solvent of crystallization; ≤15% CHCl3
• Empirical Formula (Hill Notation): C31H29ClN2O6S2

详细说明

MP Biomedicals - 02150045

Dye Content: ~ 75%
Fluorescent label. Labeling with this compound does not interfere with enzyme activity.

Sigma Aldrich - S3388

Linkage
Mixture of the two monosulfonyl chloride derivatives of sulforhodamine 101.
包装
25 mg in poly bottle
5 mg in glass bottle