chempirical

Ecamsule

C28H34O8S2CAS 92761-26-7562.69 g/mol

Open in Covalent MOL file
SOOOHOOSOOOH
AlkeneKetoneSulfonic acid

Properties

Molecular formula
C28H34O8S2
Molar mass
562.69 g/mol
Exact mass
562.1695 Da
logP
4.24Crippen estimate
Polar surface area
142.9 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
6

Identifiers

CAS number
92761-26-7
SMILES
CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2=Cc1ccc(C=C2C(=O)C3(CS(=O)(=O)O)CCC2C3(C)C)cc1
InChIKey
HEAHZSUCFKFERC-UHFFFAOYSA-N
InChI
InChI=1S/C28H34O8S2/c1-25(2)21-9-11-27(25,15-37(31,32)33)23(29)19(21)13-17-5-7-18(8-6-17)14-20-22-10-12-28(24(20)30,26(22,3)4)16-38(34,35)36/h5-8,13-14,21-22H,9-12,15-16H2,1-4H3,(H,31,32,33)(H,34,35,36)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

7 names
  • Bicyclo[2.2.1]heptane-1-methanesulfonic acid, 3,3′-(1,4-phenylenedimethylidyne)bis[7,7-dimethyl-2-oxo-
  • 3,3′-(1,4-Phenylenedimethylidyne)bis[7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-methanesulfonic acid]
  • Terephthalylidene-3,3′-dicamphor-10,10′-disulfonic acid
  • Mexoryl SX
  • 3,3′-(1,4-Phenylenedimethine)bis(7,7-dimethyl-2-oxo-bicyclo[2.2.1]heptane-1-methanesulfonic acid
  • 1,4-Di(2-oxo-10-sulpho-3-bornylidenemethyl)benzene
  • 1,4-Di(2-oxo-10-Sulfo-3-bornylidenemethyl)Benzene

Work with Ecamsule

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

Enzacamene36861-47-953 % similar (-)-Camphorsulfonic acid35963-20-346 % similar Camphorsulfonic acid5872-08-246 % similar 3-Bromo-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-methanesulfonic acid24262-38-244 % similar 10-Camphorsulfonyl chloride21286-54-431 % similar (-)-Camphorquinone10334-26-631 % similar Camphorquinone10373-78-131 % similar Clopidogrel (-)-(1R)-camphor-10 sulfonate120202-68-831 % similar

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

Elsewhere

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