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Esacure 1001M
CAS: 272460-97-6 | C30H26O4S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
272460-97-6
Molecular Formula:
C30H26O4S2
Molecular Mass:
514.67 g/mol
Names and Synonyms:
Esacure 1001M
1-Propanone, 1-[4-[(4-benzoylphenyl)thio]phenyl]-2-methyl-2-[(4-methylphenyl)sulfonyl]-
1-[4-[(4-Benzoylphenyl)thio]phenyl]-2-methyl-2-[(4-methylphenyl)sulfonyl]-1-propanone
Esacure 1001
LFC 1001
Esacure 1001M
1-[4-(4-Benzoylphenylsulfanyl)phenyl]-2-methyl-2-[(4-methylphenyl)sulfonyl]propan-1-one
Esacure KIP 1001
Identifiers:
SMILES:
Cc1ccc(S(=O)(=O)C(C)(C)C(=O)c2ccc(Sc3ccc(C(=O)c4ccccc4)cc3)cc2)cc1
InChI:
InChI=1S/C30H26O4S2/c1-21-9-19-27(20-10-21)36(33,34)30(2,3)29(32)24-13-17-26(18-14-24)35-25-15-11-23(12-16-25)28(31)22-7-5-4-6-8-22/h4-20H,1-3H3
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 | 514.67 g/mol | CAS Common Chemistry |
| 514.6680000000002 g/mol | RDKit | |
| 514.127251312 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=CC1)C2=CC=C(SC3=CC=C(C=C3)C(=O)C(C)(C)S(=O)(=O)C4=CC=C(C=C4)C)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C30H26O4S2/c1-21-9-19-27(20-10-21)36(33,34)30(2,3)29(32)24-13-17-26(18-14-24)35-25-15-11-23(12-16-25)28(31)22-7-5-4-6-8-22/h4-20H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JZKPKNSYAHAKJY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Esacure 1001M | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 68.28 Ų | RDKit |
| LogP | 6.812420000000007 | RDKit |
| Molar Refractivity | 143.6557999999998 | RDKit |
