16-(4-sulfo-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: 104663
• 分子式: C31H30N2O7S2
• 平均质量: 606.7091
• 单一同位素质量: 606.14944331
• SMILES: OS(=O)(=O)c1cc(c(cc1)C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c1cc1CCCN3CCCc2c13)S(=O)(=O)[O-]
• Canonical SMILES: [O-]S(=O)(=O)c1cc(ccc1C1=c2cc3CCC[N+]4=c3c(c2Oc2c1cc1CCCN3c1c2CCC3)CCC4)S(=O)(=O)O
• InChI: InChI=1S/C31H30N2O7S2/c34-41(35,36)20-9-10-21(26(17-20)42(37,38)39)27-24-15-18-5-1-11-32-13-3-7-22(28(18)32)30(24)40-31-23-8-4-14-33-12-2-6-19(29(23)33)16-25(27)31/h9-10,15-17H,1-8,11-14H2,(H-,34,35,36,37,38,39)
• InChIKey: COIVODZMVVUETJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 60311-02-6
• EC号: 262-159-4
• MDL号: MFCD00012407
• Beilstein号: 3582548
• PubChem SID: 162092795; 24899749
• PubChem CID: 122180

理论计算性质

• Acid pKa: -2.6006768
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.25706708
• LogD (pH = 7.4): 0.15974057
• Log P: 1.4836837
• 摩尔折射率: 182.067 cm^3
• 极化性: 61.6624 Å^3
• 极化表面积: 127.05 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

• 荧光: λex 586 nm; λem 605 nm in H2O

安全信息

• 保存条件: Room Temperature (15-30°C)
• 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, ~95%

详细说明

Sigma Aldrich - S7635

包装
50, 100, 500 mg in glass bottle