chempirical

Esacure 1001M

C30H26O4S2CAS 272460-97-6514.65 g/mol

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KetoneSulfideSulfone

Properties

Molecular formula
C30H26O4S2
Molar mass
514.65 g/mol
Exact mass
514.1273 Da
logP
6.81Crippen estimate
Polar surface area
68.3 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
8

Identifiers

CAS number
272460-97-6
SMILES
Cc1ccc(S(=O)(=O)C(C)(C)C(=O)c2ccc(Sc3ccc(C(=O)c4ccccc4)cc3)cc2)cc1
InChIKey
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

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Names and synonyms

6 names
  • 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
  • 1-[4-(4-Benzoylphenylsulfanyl)phenyl]-2-methyl-2-[(4-methylphenyl)sulfonyl]propan-1-one
  • Esacure KIP 1001

Work with Esacure 1001M

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-Benzoyl-4′-methyldiphenyl sulfide83846-85-962 % similar 4-Methylbenzophenone134-84-949 % similar 4,4′-Dimethylbenzophenone611-97-240 % similar 3-Methylbenzophenone643-65-238 % similar 2-[(4-Methylphenyl)sulfonyl]-1-phenylethanone31378-03-738 % similar 1-[4-(Phenylthio)phenyl]ethanone10169-55-837 % similar 4-tert-Butylbenzophenone22679-54-537 % similar 1,4-Dibenzoylbenzene3016-97-536 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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