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N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-L-Methionine 2,3,4,5,6-Pentafluorophenyl Ester
CAS: 86060-94-8 | C26H20F5NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
86060-94-8
Molecular Formula:
C26H20F5NO4S
Molecular Mass:
537.51 g/mol
Names and Synonyms:
N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-L-Methionine 2,3,4,5,6-Pentafluorophenyl Ester
L-Methionine, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-, 2,3,4,5,6-pentafluorophenyl ester
L-Methionine, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-, pentafluorophenyl ester
N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-L-methionine 2,3,4,5,6-pentafluorophenyl ester
Identifiers:
SMILES:
CSCC[C@H](N=C(O)OCC1c2ccccc2-c2ccccc21)C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChI:
InChI=1S/C26H20F5NO4S/c1-37-11-10-18(25(33)36-24-22(30)20(28)19(27)21(29)23(24)31)32-26(34)35-12-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,17-18H,10-12H2,1H3,(H,32,34)/t18-/m0/s1
Key Properties
Melting Point
101-103 °C
CAS Common Chemistry
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 | 537.51 g/mol | CAS Common Chemistry |
| 537.5060000000003 g/mol | RDKit | |
| 537.10332022 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)OC=4C(F)=C(F)C(F)=C(F)C4F)CCSC | CAS Common Chemistry |
| InChI | InChI=1S/C26H20F5NO4S/c1-37-11-10-18(25(33)36-24-22(30)20(28)19(27)21(29)23(24)31)32-26(34)35-12-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,17-18H,10-12H2,1H3,(H,32,34)/t18-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OKDPSRDTLNXPFQ-SFHVURJKSA-N | CAS Common Chemistry |
| Melting Point | 101-103 °C | CAS Common Chemistry |
| Name | N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-L-methionine 2,3,4,5,6-pentafluorophenyl ester | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 68.12 Ų | RDKit |
| LogP | 6.152300000000003 | RDKit |
| Molar Refractivity | 128.3908000000001 | RDKit |
