Back to Search
Fluorescein 5-Isothiocyanate
CAS: 3326-32-7 | C21H11NO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3326-32-7
Molecular Formula:
C21H11NO5S
Molecular Mass:
389.39 g/mol
Names and Synonyms:
Fluorescein 5-Isothiocyanate
Spiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one, 3′,6′-dihydroxy-5-isothiocyanato-
Fluorescein, 5-isothiocyanato-
3′,6′-Dihydroxy-5-isothiocyanatospiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one
5-Isothiocyanatofluorescein
Fluorescein isothiocyanate isomer I
Fluorescein isothiocyanate isomer 1
Fluorescein 5-isothiocyanate
Fluoroscein-5-isothiocyanate
FITC isomer I
Fitc isomer 1
4-Isothiocyanatofluorescein
3′,6′-Dihydroxy-6-isothiocyanatospiro[2-benzofuran-3,9′-xanthene]-1-one
Identifiers:
SMILES:
O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccc(N=C=S)cc21
InChI:
InChI=1S/C21H11NO5S/c23-12-2-5-16-18(8-12)26-19-9-13(24)3-6-17(19)21(16)15-4-1-11(22-10-28)7-14(15)20(25)27-21/h1-9,23-24H
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 | 389.39 g/mol | CAS Common Chemistry |
| 389.3880000000001 g/mol | RDKit | |
| 389.03579345200006 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2(C3=CC=C(O)C=C3OC4=CC(O)=CC=C42)C5=CC=C(N=C=S)C=C15 | CAS Common Chemistry |
| InChI | InChI=1S/C21H11NO5S/c23-12-2-5-16-18(8-12)26-19-9-13(24)3-6-17(19)21(16)15-4-1-11(22-10-28)7-14(15)20(25)27-21/h1-9,23-24H | CAS Common Chemistry |
| InChI Key | InChIKey=MHMNJMPURVTYEJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Fluorescein 5-isothiocyanate | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 88.35000000000001 Ų | RDKit |
| LogP | 4.400100000000002 | RDKit |
| Molar Refractivity | 102.71310000000001 | RDKit |
