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Molecule
Esacure 1001M
CAS: 272460-97-6 · C30H26O4S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 272460-97-6
- Molecular Formula
- C30H26O4S2
- Molecular Mass
- 514.67 g/mol
Identifiers
CAS Registry Number
272460-97-6
SMILES
Cc1ccc(S(=O)(=O)C(C)(C)C(=O)c2ccc(Sc3ccc(C(=O)c4ccccc4)cc3)cc2)cc1
InChI Key
JZKPKNSYAHAKJY-UHFFFAOYSA-N
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
Names and Synonyms
- Esacure 1001M Common Name
- 1-Propanone, 1-[4-[(4-benzoylphenyl)thio]phenyl]-2-methyl-2-[(4-methylphenyl)sulfonyl]- Synonym
- 1-[4-[(4-Benzoylphenyl)thio]phenyl]-2-methyl-2-[(4-methylphenyl)sulfonyl]-1-propanone Synonym
- Esacure 1001 Synonym
- LFC 1001 Synonym
- Esacure 1001M Synonym
- 1-[4-(4-Benzoylphenylsulfanyl)phenyl]-2-methyl-2-[(4-methylphenyl)sulfonyl]propan-1-one Synonym
- Esacure KIP 1001 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 514.67 g/mol | CAS Common Chemistry |
| 514.6680000000002 g/mol | RDKit | |
| 514.668 g/mol | RDKit | |
| 516.547 g/mol | chempirical lib | |
| 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 |
| 6.8124 | RDKit | |
| Molar Refractivity | 143.6557999999998 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| Exact Mass | 514.127251312 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 514.67 g/mol. Edit any field — others recompute live.
