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Molecule
Fluorescein 5-Isothiocyanate
CAS: 3326-32-7 · C21H11NO5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3326-32-7
- Molecular Formula
- C21H11NO5S
- Molecular Mass
- 389.39 g/mol
Identifiers
CAS Registry Number
3326-32-7
SMILES
O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccc(N=C=S)cc21
InChI Key
MHMNJMPURVTYEJ-UHFFFAOYSA-N
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
Names and Synonyms
- Fluorescein 5-Isothiocyanate Common Name
- Spiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one, 3′,6′-dihydroxy-5-isothiocyanato- Synonym
- Fluorescein, 5-isothiocyanato- Synonym
- 3′,6′-Dihydroxy-5-isothiocyanatospiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one Synonym
- 5-Isothiocyanatofluorescein Synonym
- Fluorescein isothiocyanate isomer I Synonym
- Fluorescein isothiocyanate isomer 1 Synonym
- Fluorescein 5-isothiocyanate Synonym
- Fluoroscein-5-isothiocyanate Synonym
- FITC isomer I Synonym
- Fitc isomer 1 Synonym
- 4-Isothiocyanatofluorescein Synonym
- 3′,6′-Dihydroxy-6-isothiocyanatospiro[2-benzofuran-3,9′-xanthene]-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 389.39 g/mol | CAS Common Chemistry |
| 389.3880000000001 g/mol | RDKit | |
| 389.388 g/mol | RDKit | |
| 389.381 g/mol | chempirical lib | |
| 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 |
| 88.35 Ų | RDKit | |
| LogP | 4.400100000000002 | RDKit |
| 4.4001 | RDKit | |
| Molar Refractivity | 102.71310000000001 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0476 | RDKit |
| 0.05 | chempirical lib | |
| Exact Mass | 389.03579345200006 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 389.39 g/mol. Edit any field — others recompute live.
