2-[6-(diethylamino)-3-(diethyliminiumyl)-3H-xanthen-9-yl]-5-sulfobenzene-1-sulfonate

• ChemBase ID: 129652
• Molecular Formular: C27H30N2O7S2
• Molecular Mass: 558.6663
• Monoisotopic Mass: 558.14944331
• SMILES: O=S(=O)(O)c1ccc(c2c3c(oc4c2ccc(=[N+](CC)CC)c4)cc(cc3)N(CC)CC)c(c1)S(=O)(=O)[O-]
• Canonical SMILES: CCN(c1ccc2c(c1)oc1c(c2c2ccc(cc2S(=O)(=O)[O-])S(=O)(=O)O)ccc(=[N+](CC)CC)c1)CC
• InChI: InChI=1S/C27H30N2O7S2/c1-5-28(6-2)18-9-12-21-24(15-18)36-25-16-19(29(7-3)8-4)10-13-22(25)27(21)23-14-11-20(37(30,31)32)17-26(23)38(33,34)35/h9-17H,5-8H2,1-4H3,(H-,30,31,32,33,34,35)
• InChIKey: IOOMXAQUNPWDLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-(diethylamino)-3-(diethyliminiumyl)-3H-xanthen-9-yl]-5-sulfobenzene-1-sulfonate
• IUPAC Traditional name: sulforhodamine B
• Synonyms: Sulforhodamine B; Sulforhodamine B, acid form; 磺酰罗丹明 B，酸式

Database IDs

• CAS Number: 2609-88-3; 3520-42-1
• EC Number: 220-025-2
• MDL Number: MFCD00067690
• PubChem SID: 162223941; 24860986
• PubChem CID: 65191
• Chemspider ID: 58690
• Wikipedia Title: Sulforhodamine_B

CALCULATED PROPERTIES

• Acid pKa: -2.6820323
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 0.23346275
• LogD (pH = 7.4): -0.07089382
• Log P: 1.2504811
• Molar Refractivity: 170.7872 cm^3
• Polarizability: 57.350517 Å^3
• Polar Surface Area: 127.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)
• Absorption Wavelength: λmax 558 nm

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: laser grade
• Compostion: Dye content, 95%
• Empirical Formula (Hill Notation): C27H30N2O7S2

DETAILS

Sigma Aldrich - 341738

Packaging
1, 5 g in glass bottle