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Fluorescent Brightener 220
CAS: 16470-24-9 | C40H44N12Na4O16S4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16470-24-9
Molecular Formula:
C40H44N12Na4O16S4
Molecular Mass:
1169.09 g/mol
Names and Synonyms:
Fluorescent Brightener 220
Benzenesulfonic acid, 2,2′-(1,2-ethenediyl)bis[5-[[4-[bis(2-hydroxyethyl)amino]-6-[(4-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-, sodium salt (1:4)
2,2′-Stilbenedisulfonic acid, 4,4′-bis[[4-[bis(2-hydroxyethyl)amino]-6-(p-sulfoanilino)-s-triazin-2-yl]amino]-, tetrasodium salt
Benzenesulfonic acid, 2,2′-(1,2-ethenediyl)bis[5-[[4-[bis(2-hydroxyethyl)amino]-6-[(4-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-, tetrasodium salt
Tetrasodium 4,4′-bis[2-di(β-hydroxyethyl)amino-4-(4-sulfophenylamino)-s-triazin-6-ylamino]stilbine-2,2′-disulfonate
C.I. Fluorescent Brightener 220
Blancofor BBU
Blankophor BBU
Fluorescent Brightener 220
Leucophor U
Blankophor P/BBU
C.I. 40623
Photine CPK
Sandoz CD
SCRI Renaissance 2200
Keyfluor White CN
Blankophor Z-JPN
Belofor OB
BLB
Kahablanc APU
Brightener APC
APC (brightener)
APC
APC (whitener)
FWA 220
Deepwhite SI
Identifiers:
SMILES:
O=S(=O)(O)c1ccc(Nc2nc(N(CCO)CCO)[nH]c(=Nc3ccc(C=Cc4ccc(N=c5nc(Nc6ccc(S(=O)(=O)O)cc6)nc(N(CCO)CCO)[nH]5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)n2)cc1.[Na].[Na].[Na].[Na]
InChI:
InChI=1S/C40H44N12O16S4.4Na/c53-19-15-51(16-20-54)39-47-35(41-27-7-11-31(12-8-27)69(57,58)59)45-37(49-39)43-29-5-3-25(33(23-29)71(63,64)65)1-2-26-4-6-30(24-34(26)72(66,67)68)44-38-46-36(48-40(50-38)52(17-21-55)18-22-56)42-28-9-13-32(14-10-28)70(60,61)62;;;;/h1-14,23-24,53-56H,15-22H2,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H2,41,43,45,47,49)(H2,42,44,46,48,50);;;;
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 1169.09 g/mol | CAS Common Chemistry |
| 1169.0880000000002 g/mol | RDKit | |
| 1168.1471844480006 g/mol | RDKit | |
| Canonical SMILES | [Na].O=S(=O)(O)C1=CC=C(C=C1)NC=2N=C(N=C(N2)N(CCO)CCO)NC3=CC=C(C=CC4=CC=C(C=C4S(=O)(=O)O)NC5=NC(=NC(=N5)N(CCO)CCO)NC6=CC=C(C=C6)S(=O)(=O)O)C(=C3)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C40H44N12O16S4.4Na/c53-19-15-51(16-20-54)39-47-35(41-27-7-11-31(12-8-27)69(57,58)59)45-37(49-39)43-29-5-3-25(33(23-29)71(63,64)65)1-2-26-4-6-30(24-34(26)72(66,67)68)44-38-46-36(48-40(50-38)52(17-21-55)18-22-56)42-28-9-13-32(14-10-28)70(60,61)62;;;;/h1-14,23-24,53-56H,15-22H2,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H2,41,43,45,47,49)(H2,42,44,46,48,50);;;; | CAS Common Chemistry |
| InChI Key | InChIKey=FWSJMSQBIRWBAI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Fluorescent Brightener 220 | CAS Common Chemistry |
| Heavy Atom Count | 76 | RDKit |
| Hydrogen Bond Acceptors | 22 | RDKit |
| Hydrogen Bond Donors | 12 | RDKit |
| Rotatable Bonds | 22 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 436.8 Ų | RDKit |
| LogP | -0.9091999999999927 | RDKit |
| Molar Refractivity | 279.5163999999999 | RDKit |
